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1.
Summary The crystal structure of walpurgite has been determined from three-dimensional X-ray single crystal data and has been refined toR=0.041 for 1381 independent reflections using a crystal from Schneeberg, Sachsen. Walpurgite crystallizes triclinic, space group , witha=7.135 (2),b=10.426 (4),c=5.494 (1) Å, =101 47 (2), =110.82 (2), =88.20 (2)o andV-374 A3. Cell content and chemical formula are (UO2)Bi4O4(AsO4)2·2H2O, which is one H2O less than previously known. The structure consists of complex layers Bi4O4(AsO4)2·2H2O extending parallel to (010). Each layer is built up from a network of bismuth and oxygen atoms, to both sides of which AsO4 groups and water molecules are attached. (UO2)O4 octahedra link the layers parallel tob via the AsO4 groups and thus simultaneously from UO2(AsO4)2 chains parallel toc. The two independent Bi atoms are trivalent and form pronounced one-sided BiO polyhedra: 4–5 oxygens are at distances of 2.11–2.48 Å, 4 additional oxygens are at distances of 2.63–3.35 Å.
Die Kristallstruktur des Walpurgins, (UO2)Bi4O4(AsO4)2·2H2O
Zusammenfassung Die Kristallstruktur des Walpurgins wurde anhand eines Kristalls von Schneeberg, Sachsen, mit dreidimensionalen Röntgen-Einkristalldaten bestimmt und für 1381 Reflexe aufR=0,041 verfeinert. Walpurgin kristallisiert triklin, Raumgruppe ,a=7,135 (2),b=10,426 (4),c=5,494 (1) Å, =101,47 (2), =110,82 (2), =88,20 (2)o undV=374 Å3. Zellinhalt und chemische Formel lauten (UO2)Bi4O4(AsO4)2·2H2O, das ist um ein H2O-Molekül weniger als bislang bekannt. Die Struktur enthält kompliziert gebaute Bi4O4(AsO4)2·2H2O-Schichten, die sich parallel (010) erstrecken. Jede Schicht besteht aus einem Netz von Wismut- und Sauerstoffatomen, an das zu beiden Seiten AsO4-Gruppen und H2O-Moleküle anknüpfen. (UO2)O4-Oktaeder verbinden die Schichten über die AsO4-Gruppen parallel zub und bilden so gleichzeitig (UO2)(AsO4)2-Ketten parallel zuc aus. Die zwei unabhängigen, dreiwertigen Wismutatome des Walpurgins sind von 4–5 Sauerstoffatomen in Abständen von 2,11–2,48Å einseitig koordiniert und darüber hinaus noch von vier weiteren Sauerstoffatomen in Abständen von 2,63–3,35 Å umgeben.

With 4 Figures  相似文献   

2.
Zusammenfassung Die Kristallstruktur des Johannits wurde anhand eines verzwillingten Kristalls von Joachimsthal, Böhmen, mit dreidimensionalen Röntgendaten bestimmt und für 2005 unabhängige Reflexe aufR=0,039 verfeinert. Johannit kristallisiert triklin, RaumgruppeP1, mita=8,903 (2),b=9,499 (2),c=6,812 (2) Å, =109,87 (1) =112,01 (1), =100,40 (1)° undV=469,9 Å3. Chemische Formel und Zellinhalt lauten Cu(UO2)2(OH)2(SO4)2·8H2O, das ist um zwei H2O-Moleküle mehr als bisher angenommen. In der Struktur sind pentagonal dipyramidale (UO2)(OH)2O3-Polyeder paarweise über eine von zwei OH-Gruppen gebildete Kante zu Doppelpolyedern und diese wiederum durch SO4-Gruppen zu (UO2)2(OH)2(SO4)2-Schichten parallel (100) verknüpft. Die Schichten sind parallel über gestreckte Cu(H2O)4O2-Oktaeder und Wassermoleküle miteinander verbunden. Folgende Bindungslängen wurden gefunden: U–O=1,78 Å (2x) und 2,34–2,39 Å (5x); Cu–O=1,97 Å (4x) und 2,40 Å (2x); =1,47 Å; O–O in Wasserstoffbrücken 2,71–2,91 Å (8x) und 3,30 Å.
The crystal structure of johannite, Cu(UO2)2(OH)2(SO4)2·8H2O
Summary The crystal structure of johannite has been determined from threedimensional X-ray data measured on a twinned crystal from Joachimsthal, Böhmen, and has been refined toR=0.039 for 2005 independent reflections. Johannite crystallizes triclinic, space groupP1, witha=8.903 (2),b=9.499 (2),c=6.812 (2) Å, =109.87(1), =112.01(1), =100.40 (1)° andV=469.9 Å3. Chemical formula and cell content are Cu(UO2)2(OH)2(SO4)2·8H2O, by two H2O molecules more than previously assumed. Pairs of pentagonal dipyramidal (UO2) (OH)2O3 polyhedra form double polyhedra by edgesharing via two OH groups. The double polyhedra are linked by the SO4 tetrahedra to form layers (UO2)2(OH)2(SO4)2 parallel zu (100). These layers are interconnected parallel toa by elongated Cu(H2O)4O2 octahedra and water molecules. Following bond lengths have been observed: U–O=1.78 Å (2x) and 2.34–2.39 Å (5x); Cu–O=1.97 Å (4x) and 2.40 Å (2x); =1.47 Å; O–O for hydrogen bonds 2.71–2.91 Å (8x) and 3.30 Å.

Mit 2 Abbildungen  相似文献   

3.
Compressibilities and high-pressure crystal structures have been determined by X-ray methods at several pressures for phenakite and bertrandite. Phenakite (hexagonal, space group R \(\bar 3\) ) has nearly isotropic compressibility with β=1.60±0.03×10?4 kbar?1 and β=1.45±0.07×10?4 kbar?1. The bulk modulus and its pressure derivative, based on a second-order Birch-Murnaghan equation of state, are 2.01±0.08 Mbar and 2±4, respectively. Bertrandite (orthorhombic, space group Cmc21) has anisotropic compression, with β a =3.61±0.08, β b =5.78±0.13 and β c =3.19±0.01 (all ×10?4 kbar?1). The bulk modulus and its pressure derivative are calculated to be 0.70±0.03 Mbar and 5.3±1.5, respectively. Both minerals are composed of frameworks of beryllium and silicon tetrahedra, all of which have tetrahedral bulk moduli of approximately 2 Mbar. The significant differences in linear compressibilities of the two structures are a consequence of different degrees of T-O-T bending.  相似文献   

4.
Summary The crystal structure of Ca5(PO4)2SiO4 (silico-carnotite) has been determined from 3358 x-ray diffraction data collected by a counter method and has been refined toR w =0.038,R=0.045, in space group Pnma. The unit cell parameters area=6.737 (1) Å,b=15.508 (2) Å andc=10.132 (1) Å at 24°C;Z=4. The observed density is 3.06 and the calculated density is 3.03 g · cm–3. The crystal contains about 2.5% V2O5 as an impurity. The bond lengths within the tetrahedral anions suggest that substitution or disorder of PO4 3–, SiO4 4– and possibly VO4 3– occurs among the anion sites. The structure has some relationship to that of Ca5(PO4)3OH, the predominant inorganic phase in the human body, but suggests that the Ca5(PO4)3OH type structure may not be stable without some of the OH positions being filled. Ca5(PO4)2SiO4 is more closely related to K3Na(SO4)2 (glaserite) if it is considered that there are systematic cation vacancies in Ca5(PO4)2SiO4.This type of structure is consistent with the view that cation vacancies in the glaserite-type structure account for solid solutions between Ca2SiO4 and Ca3(PO4)2 and between Ca3(PO4)2 and CaNaPO4.
Die Kristallstruktur vonCa 5(PO 4)2 SiO 4 (Silicocarnotit)
Zusammenfassung Die Kristallstruktur von Ca5(PO4)2SiO4 (Silicocarnotit) wurde aus 3358 Röntgendiffraktometer-Daten bestimmt und in Raumgruppe Pnma aufR w =0,038,R=0,045 verfeinert. Die Gitterkonstanten (bei 24° C) sind:a=6,737 (1) Å,b=15,508 (2) Å undc=10,132 (1) Å,Z=4; Dobs.=3,06 g · cm–3, Dexp.=3,03 g · cm–3. Der Kristall enthält etwa 2,5% V2O5 als Verunreinigung. Die Bindungslängen in den tetraedrischen Anionen legen nahe, daß unter den Anionenplätzen gegenseitige Vertretung oder Unordnung von PO4 3–, SiO4 4– und möglicherweise VO4 3– auftritt. Die Struktur zeigt einige Verwandtschaft zu der von Ca5(PO4)3OH, der wichtigsten anorganischen Substanz im menschlichen Körper, weist aber darauf hin, daß eine Struktur vom Ca5(PO4)3OH-Typ ohne Besetzung eines Teiles der OH-Position nicht stabil ist. Ca5(PO4)2SiO4 zeigt engere Beziehungen zu K3Na(SO4)2 (Glaserit), wenn man berücksichtigt, daß in Ca5(PO4)3SiO4 systematische Kationen-Leerstellen sind. Dieser Strukturtyp ist mit derAuffassung in Übereinstimmung, daß Kationenleerstellen für die festen Lösungen zwischen Ca2SiO4 und Ca3(PO4)2 und zwischen Ca3(PO4)2 und CaNaPO4 verantwortlich sind.

With 9 Figures  相似文献   

5.
Summary Based on a X-ray structure analysis it was proved that the mineral schmiederite contains both selenite and selenate groups [a = 9.922(3)Å,b = 5.712(2)Å,c = 9.396(3)Å, = 101.96(3)°, space group P21/m,Z = 2 {Pb2Cu2(OH)4(SeO3)(SeO4)},R w = 0.055 for 1131 reflections up to sin / = 0.65 Å–1]. The crystal structure is closely related to that of linarite [a = 9.701(2) Å,b = 5.650(2) Å,c= 4.690(2)Å, = 102.65(2)°, space group P21/m,Z = 2 {PbCu(OH)2(SO4)},R w = 0.034 for 1991 reflections up to sin / = 1.0 Å–1].The Pb atom in linarite and the Pb(1) atom in schmiederite have each three Pb-O bonds < 2.45 Å with trigonal pyramidal arranged ligands; the Pb(2) atom in schmiederite has only one such near O atom. The Cu atoms are approximately square planar coordinated by hydroxil groups. In addition two further O atoms complete the coordination figure to a strongly distorted octahedron. All the anion groups have the usual geometry.
Kristallstruktur und chemische Formel von Schmiederit, Pb2Cu2(OH)4(SeO3)(SeO4), mit einem Vergleich zu Linarit, PbCu(OH)2(SO4)
Zusammenfassung Basierend auf einer Röntgen-Strukturuntersuchung konnte das Vorliegen von Selenit-und Selenatgruppen im Mineral Schmiederit belegt werden [a=9,922(3) Å,b = 5,712(2) Å,c = 9,396(3) Å, = 101,96(3)°, Raumgruppe P21/m,Z=2 {Pb2Cu2(OH)4(SeO3)(SeO4)},R w = 0,055 für 1131 Reflexe bis sin /, = 0,65 Å–1]. Die Kristallstruktur weist enge Beziehungen zu jener des Linarits auf [a = 9,701(2) Å,b = 5,650(2) Å,c = 4,690(2) Å, = 102,65(2)°, Raumgruppe P21/m,Z=2 {PbCu(OH)2(SO4)},R w = 0,034 für 1991 Reflexe bis sin / = 1,0 Å–1].Das Pb-Atom im Linarit sowie das Pb(1)-Atom im Schmiederit haben jeweils drei Pb-O-Bindungen <,45 Å, wobei die Liganden trigonal pyramidal angeordnet sind; das Pb(2)-Atom im Schmiederit hat hingegen nur ein derart nahes O-Atom. Die Cu-Atome sind etwa quatratisch planar von Hydroxilgruppen koordiniert; zwei weitere O-Atome ergänzen die Koordinationsfigur zur einem stark verzerrten Oktaeder. Die Aniongruppen haben die üblichen Dimensionen.
  相似文献   

6.
Summary The crystal structure of sigloite, Fe3 [(H2O)3OH] [Al2(PO4)2(OH)2(H2O)2]- 2 H2O, triclinic, a 5.190 (2), b 10.419 (4), c 7.033 (3) Å, 105.00 (3), 111.31(3), 70.87 (3)°, V 330.5 (2) Å3, Z = 1, space group P , has been refined to anR index of 5.3% using 1713 observed (I > 2.5 1) reflections collected with graphite-monochromated MoK X-rays. Sigloite is isostructural with the laueite-group minerals. Corner-linked [A15] chains (: unspecified ligand) are cross-linked by (PO4) tetrahedra to form a mixed corner-linked tetrahedral-octahedral sheet of composition [A12(PO4)2(OH)2(H2O)2]2-. These sheets are linked by (Fe3+O2(OH, H2O)4) octahedra and two (H2O) groups that participate in a hydrogen-bonding network. Sigloite is the oxidized equivalent of paravauxite, Fe2+(H2O)4[Al2(PO4)2(OH)2(H2O)2]-2 H2O, and detailed comparison of the two structures shows that the oxidation mechanism involves loss of hydrogen from one of the (H2O) groups coordinating the Fe3+, and positional disorder of both the Fe3+ and (OH) and (H2O) ligands.
Siggloit: Der Oxidationsmechanismus in (M 2 3 + (PO4)2(OH)2(H2O)2]2- Strukturen
Zusammenfassung Die Kristallstruktur von Sigloit, Fe3+ [(H2O)3OH] [Al2(PO4)2(OH)2(H2O)2].2 H2O, triklin, a 5,190 (2), b 10,419 (4), c 7,033 (3) Å, 105,00 (3), 111,31 (3), 70,87 (3)°, V 330,5 (2) Å3,Z = 1, Raumgruppe P , wurdefür 1713 beobachtete Reflexe (I > 2,5 I), die mit MoKa-Röntgenstrahlung (Graphit-Monochromator) gesammelt wurden, auf einen R-Wert von 5,3% verfeinert. Sigloit ist isotyp mit den Mineralen deer Laueit-Gruppe. Über Ecken verknüpfte [A15]-Ketten (: nicht spezifizierter Ligand) werden über (P04)-Tetraeder zu ebenfalls über Ecken verknüpfte Tetraeder-OktaederSchichten der Zusammensetzung [A12(PO4)2(OH)2(H2O)2]2- verbunden. Diese Schichten werden über (Fe3+O2(OH, H2O)4)-Oktaeder und zwei (H2O)-Gruppen, die amWasserstoffbrücken-Netzwerk beteiligt sind, verbunden. Sigloit ist das oxidierte Analogon zu Paravauxit, Fe2+(H2O)4[A12(PO4)2(OH)2(H2O)2] - 2 H2O; ein detaillierter Vergleich dieser beiden Strukturen zeigt, daß der Oxidationsmechanismus sowohl den Verlust eines Wasserstoffatoms (H2O)-Gruppe, welche ein Fe3+-Atom koordiniert, als auch eine Fehlordnung der Punktlagen von Fe3+ und von den (OH) und (H2O) Liganden bedingt.
  相似文献   

7.
Summary Recently several natural and artificial ferric iron sulphate crystal structures have been solved. Sideronatrite, Na2Fe3+(SO4)2(OH)·3H2O, does not provide good crystals for structural purposes. However if we examine crystallographic, chemical and physical data some useful information about the ...Fe–O–S... structural topology can be inferred. In fact this analysis strengthens the hypothesis that there is a {Fe 2 3+ (SO4)4(OH)2} chain in sideronatrite like that found in guildite, Cu2+Fe3+(SO4)2(OH)·4H2O.
Sideronatrit: Ein Mineral mit einer {Fe2(SO4)4(OH)2}-Kette vom Typ Guildit?
Zusammenfassung Kürzlich wurden die Kristallstrukturen mehrerer natürlicher und künstlicher Ferrisulfate gelöst. Sideronatrit, Na2Fe3+(SO4)2(OH)·3H2O, liefert keine für die Strukturuntersuchung gut geeigneten Kristalle. Dennoch erhält man aus der Untersuchung der kristallographischen, chemischen und physikalischen Daten nützliche Information über die ...Fe–O–S...-Topologie der Struktur. Eine solche Analyse spricht für die Hypothese, daß der Sideronatrit eine {Fe 2 3+ (SO4)4(OH2)}-Kette enthält, wie sie im Guildit, Cu2+Fe3+(SO4)2(OH)·4H2O, gefunden wurde.

With 1 Figure

Paper presented at the Sixth European Crystallographic Meeting. Barcelona, Spain 1980.  相似文献   

8.
An EPR and SQUID magnetometry study of Cu2FeSnS4 (stannite) and Cu2ZnSnS4 (kesterite) has been performed in order to gain a deeper insight into the crystal chemistry of these minerals, in which the mixed character of bonds lends uncertainty to the determination of the metal valence states. EPR investigations were performed down to almost liquid nitrogen temperature on both natural and synthetic samples of stannite and kesterite. The interpretation of their parameters (g- and T-tensors) was refined by computer simulation. The main feature of all the spectra is the unstructured signal centered at about 0.310 T due to the presence of Cu(II). The absence of structure in the signal is due to spin-spin exchange interaction between Cu(II) and Fe(II), pointing to a diluted distribution of Cu(II). The temperature dependence of the Cu(II) signal can be related to a topological variation of the first-neighbors coordination. The SQUID measurements, while allowing a more precise interpretation of the EPR data, led to a full characterization of magnetic behavior of stannite and kesterite down to liquid helium temperature, evidencing antiferromagnetic interactions between the Fe(II) ions in all samples but in synthetic kesterite. From the EPR and SQUID experimental data no evidence was provided for the existence of two different structures for stannite and kesterite. Received: 2 August 1999 / Accepted: 7 January 2000  相似文献   

9.
Summary The crystal structure of meta-uranocircite II, Ba(UO2)2(PO4)2·6H2O, has been determined with a synthetic crystal using three-dimensional X-ray techniques.R=0.071 andR w =0.064 were obtained for 1743 observed reflections. Ba(UO2)2(PO4)2·6H2O is monoclinic, space groupP1121/a, a=9.789,b=9.822,c=16.868 Å, =89.95° andZ=4. The structure consists of slightly corrugated UO2PO4 layers parallel (001). The layers are connected by Ba atoms and H2O molecules. Uranium exhibits a (2+4)-coordination with mean U-O bond lengths of 1.78 Å for the uranyl oxygens and 2.28 Å for the phosphate oxygens. The average P-O bond length is 1.52 Å. Barium is coordinated by two uranyl oxygens. two phosphate oxygens and five water molecules. The Ba–O bond lengths vary from 2.74 to 3.11 Å. Two of the six water molecules of the formula are not bonded to barium.
Die Kristallstruktur des Meta-Uranocircits II, Ba(UO2)2(PO4)2·6H2O
Zusammenfassung Die Kristallstruktur des Meta-Uranocircits II, Ba(UO2)2(PO4)2·6H2O, wurde anhand eines künstlichen Kristalls mit dreidimensionalen Röntgendaten bearbeitet und für 1743 Reflexe aufR=0,071 undR w =0,064 verfeinert. Ba(UO2)2(PO4)2·6H2O kristallisiert monoklin in der RaumgruppeP1121/a, a=9,789,b=9,882,c=16,868 Å, =89,95° und einem Zellinhalt von vier Formeleinheiten. Die Struktur besteht aus schwach gewellten UO2PO4-Schichten parallel (001), die durch Ba-Atome und H2O-Moleküle miteinander verknüpft sind. Uran besitzt oktaedrische (2+4)-Koordination mit mittleren U-O-Abständen von 1,78 Å für die Uranylsauerstoffatome und 2,28 Å für die Phosphatsauerstoffatome. Die P-O-Abstände der Phosphattetraeder messen im Mittel 1.52 Å. Barium ist von je zwei Uranyl- und Phosphatsauerstoffatomen sowie von fünf Wassermolekülen koordiniert. Die Ba-O-Abstände betragen 2,74–3,11 Å. Von den sechs H2O-Molekülen der Formel sind zwei nicht an Barium gebunden.

With 3 Figures  相似文献   

10.
用XRD,SEM和TEM研究新型配合物Cu(C3N2H4)2(C4H5O4)2的超分子结构和微观形貌,并对新型晶体的平衡外形进行模拟计算,结果表明:该配合物分子具有丁二酸桥联的双核铜结构,中心铜离子处在2个咪唑和4个丁二酸以单齿配位组成的八面体中心,在ab平面,分子中有十四元大环,环内Cu(1)-Cu(2)原子间距为0.8031nm,C(2)-C(2′)为0.4183nm;在ac平面,沿着[010]方向分子内呈现凹的六边形纳米级孔洞;沿[100]方向分子依靠弱的氢键作用,层状堆积成三维超分子结构。此外,随着丁二酸的碳链沿[001]方向无限延伸,形成以铜离子为交叉中心的带状拓扑构型。SEM观察到晶体表面形成有明显的凹坑,区域呈现层状阶梯,说明晶体在(100)面遵照台阶-扭折模型呈层状生长结晶。TEM微区形貌像显示晶体存在条纹和缺陷结构,整体保持柱状构型,这与模拟的晶体平衡外形呈柱状一致。模拟结果表明晶体最易外显晶面为(100)面,外显比例达41.247%,这与晶体超分子层沿[100]方向通过氢键作用堆积,键作用力较弱密切相关。  相似文献   

11.
Inhalt Eine mit zweidimensionalen Fouriermethoden durchgeführte Strukturverfeinerung bestätigt die vonH. Heritsch (1940) für Libethenit bestimmte Struktur. Von der daraus resultierenden kristallchemischen Formel Cu[4+2] Cu[5] (OH) [PO4] ist sowohl die Strukturanalogie mit Andalusit und Adamin als auch die zu gleichen Teilen auftretende Sechser- und Fünferkoordination des zweiwertigen Kupfers in Libethenit abzulesen.

Mit 2 Textabbildungen  相似文献   

12.
 A synthesis technique is described which results in >99% pure NH4-phlogopite (NH4) (Mg3) [AlSi3O10] (OH)2 and its deuterium analogue ND4-phlogopite (ND4) (Mg3) [AlSi3O10] (OD)2. Both phases are characterised using both IR spectroscopy at 298 and 77 K as well as Rietveld refinement of their X-ray powder diffraction pattern. Both NH4 + and ND4 + are found to occupy the interlayer site in the phlogopite structure. Absorption bands in the IR caused by either NH4 + or ND4 + can be explained to a good approximation using Td symmetry as a basis. Rietveld refinement indicates that either phlogopite synthesis contains several mica polytypes. The principle polytype is the one-layer monoclinic polytype (1M), which possesses the space group symmetry C2/m. The next most common polytype is the two-layer polytype (2M 1 ) with space group symmetry C2/c. Minor amounts of the trigonal polytype 3T with the space group symmetry P3112 were found only in the synthesis run for the ND4-phlogopite. Electron microprobe analyses indicate that NH4-phlogopite deviates from the ideal phlogopite composition with respect to variable Si/Al and Mg/Al on both the tetrahedral and octahedral sites, respectively, due to the Tschermaks substitution VIMg2++IVSi4+↔VIAl3++IVAl3+ and with respect to vacancies on the interlayer site due to the exchange vector XII(NH4)++IVAl3+↔XII□+IVSi4+. Received: 30 August 1999 / Accepted: 2 October 2000  相似文献   

13.
Single crystals of fayalite (Fe2SiO4) have been oxidized either in the hematite or the magnetite stability field to investigate the kinetics and mechanisms of oxidation. For samples heated in air at 770° C, a two-phase region composed of fine-grained iron oxide and silica phases formed as the reaction front moved into the sample, and an iron oxide layer formed external to this two-phase region. The presence of the single-phase oxide layer coating the specimens indicates that oxidation occurs by the migration of iron from the fayalite to the gas-solid interface rather than by the movement of oxygen in the opposite direction. For oxidation in air, the kinetics followed a parabolic growth law, with the rate of oxidation limited by the diffusion of iron from the internal reaction front to the gas-solid interface through the iron oxide. When fayalite was oxidized in the magnetite stability field, using a CO/CO2 gas mixture at 1030° C, oxidation was controlled by the reaction at the gas-solid interface, yielding an oxidation rate considerably slower than that predicted for diffusion-controlled growth of the oxide layer.  相似文献   

14.
Single crystals of two novel calcium oxotellurate(IV) nitrates were grown under hydrothermal conditions and were structurally characterized by X-ray diffraction. Ca $_5$ Te $_4\text {O}_{12}$ (NO $_3$ ) $_2$ (H $_2$ O) $_2$ [ $Cc$ , $Z=4$ , $a=25.258(3)$ Å, $b=5.7289(7)$ Å, $c=17.0066(19)$ Å, $\beta =124.377(2)^{\circ}$ , $R[F^2 > 2\sigma (F^2)]=0.043$ , 4083 $F^2$ data, 281 parameters] can be described as a non-classic order/disorder (OD) structure, which fulfills the basic principle of OD theory, viz. local equivalence of polytypes, but does not strictly follow the vicinity condition (VC) of OD theory. The structure is made up from an alternating stacking of non-polar layers composed of isolated [TeO $_3$ ] units and Ca $^{2+}$ ions and polar layers containing NO $_3^-$ ions and water molecules. The electron lone-pairs of the [TeO $_3$ ] units protrude into the free space of the anion/water layers. The crystal under investigation was a non-classic OD-twin of domains of a maximum degree of order (MDO). At the twin plane a fragment of the second MDO polytype is located. The main building blocks of Ca $_6$ Te $_5\text {O}_{15}$ (NO $_3$ ) $_2$ [ $P2_1/c$ , $Z=4$ , $a=15.494(2)$ Å, $b=5.6145(7)$ Å, $c=39.338(4)$ Å, $\beta =142.480(5)^{\circ}$ , $R[F^2 > 2\sigma (F^2)]=0.043$ , 3026 $F^2$ data, 307 parameters] are isolated [TeO $_3$ ] units and Ca $^{2+}$ ions which are connected to a three-dimensional framework perforated by channels in which the N atoms of the nitrate anions are located and the electron lone-pairs of the [TeO $_3$ ] units protrude. The structure can topologically be derived from the structure of Ca $_5$ Te $_4\text {O}_{12}$ (NO $_3$ ) $_2$ (H $_2$ O) $_2$ by removing the water molecules and connecting the CaTeO $_3$ layers with additional [TeO $_3$ ] units and Ca $^{2+}$ ions.  相似文献   

15.
The crystal structures of two new compounds (H3O)2[(UO2)(SeO4)2(H2O)](H2O)2 (1, orthorhombic, Pnma, a = 14.0328(18), b = 11.6412(13), c = 8.2146(13) Å, V = 134.9(3) Å3) and (H3O)2[(UO2)(SeO4)2(H2O)](H2O) (2, monoclinic, P21/c, a = 7.8670(12), b = 7.5357(7), c = 21.386(3) Å, β = 101.484(12)°, V = 1242.5(3) Å3) have been solved by direct methods and refined to R 1 = 0.076 and 0.080, respectively. The structures of both compounds contain sheet complexes [(UO2)(SeO4)2]2? formed by cornershared [(UO2)O4(H2O)] bipyramids and SeO4 tetrahedrons. The sheets are parallel to the (100) plane in structure 1 and to (?102) in structure 2. The [(UO2)(SeO4)2(H2O)]2? layers are linked by hydrogen bonds via interlayer groups H2O and H3O+. The sheet topologies in structures 1 and 2 are different and correspond to the topologies of octahedral and tetrahedral complexes in rhomboclase (H2O2)+[Fe(SO4)2(H2O)2] and goldichite K[Fe(SO4)2(H2O)2](H2O)2, respectively.  相似文献   

16.
Tobelite (NH4) Al2 [AlSi3O10] (OH)2, the ammonium analogue of muscovite, and its deuterated form ND4-tobelite (ND4) Al2 [AlSi3O10] (OD)2 have been synthesised at 600?°C and 200 and 500 Mpa using a well homogenised, stoichiometric SiO2-Al2O3 oxide mix with Al2O3 in excess of 5 mol% and a 25% NH3 solution whose relative abundance was such that the amount of NH4 + stoichiometrically available was in excess of 50%. Characterisation of both tobelite and ND4-tobelite using IR-spectroscopy, Rietveld refinement of X-ray powder diffraction data, and electron microprobe analysis indicate that, similar to K+ in muscovite, the NH4 + or ND4 + molecule occupies the interlayer site. IR absorption bands caused by NH4 + and ND4 + can be explained, to a very good approximation, on the basis of Td symmetry. Nevertheless, substantial line broadening and the occurrence of shoulders indicate a deviation from ideal Td symmetry. However, even at 77?K, no discrete splitting of the degenerate states could be confirmed. The OH stretching frequencies observed for synthetic tobelite are quite similar to those for muscovite, indicating that the replacement of K+ by NH4 + has no effect. The low FWHH of the OH bands indicate that the hydroxyl groups are well ordered within the structure. Rietveld refinement of tobelite and ND4-tobelite indicates that all samples synthesised consist of the 3 different mica polytypes which are typical of muscovite – namely 1M (C2/m), 2M 1 (C2/c) and 2M 2 (C2/c). Tobelite and ND4-tobelite synthesised at 500 Mpa principally contain the 1M polytype, whereas the principle polytype for ND4-tobelite synthesised at 200 Mpa, is 2M 2. Rietveld refinement of X-ray diffraction spectra for tobelite synthesised at 200 Mpa was problematic due to the very broad FWHH of the X-ray peaks indicating poor crystallinity. In comparision to synthetic muscovite, the cell dimensions observed for tobelite and its deuterated analogue are quite similar except for the lattice constant c. Due to the larger radius of NH4 + or ND4 + compared to K+ cation, the c-direction is expanded form 10.275 Å in muscovite to approximately 10.540 Å in tobelite and ND4-tobelite.  相似文献   

17.
K2Mn2(SO4)3 orders magnetically at TN= 1.75 K. One of the orthorhombic cell edges of the low temperature Langbeinite structure becomes doubled in the magnetically ordered state. The antiferromagnetic spin structure found is characterized by weak or vanishing molecular fields due to nearest neighbours. There are no indications of magnetic order down to 1.45 K in the isomorphic compound K2Co2 (SO4)3.  相似文献   

18.
Three new crystalline phases differing in Si/Al ratio have been synthesized from compositions along the join NiAl2O4-Ni2SiO4. Four reversible univariant equilibria involving these new phases plus Ni2SiO4 (olivine) have been located within the P-T region studied (1 atm–40 kb, 1000–1700° C); an invariant point occurs near 22 kb, 1150°C.All three new phases are orthorhombic. Precession photographs and electron microprobe analyses yield the following information:Phase I: 5NiO·3Al2O3·SiO2 = 3NiAl2O4·Ni2SiO4, Pmma, a=5.67, b=11.51, c=8.10 (Å)Phase II: 7NiO·3Al2O3·2SiO2 = 3NiAl2O4· 2Ni2SiO4, Imma, a=5.66, b=17.32, c=8.11Phase III: 3NiO· Al2O3· SiO2 = NiAl2O4·Ni2SiO4, Imma, a=5.68, b=11.49, c=8.12Comparison with known structures suggests that these three phases plus NiAl2O4 spinel and high pressure Ni2SiO4 spinel belong to a homologous series based on a cubic close oxygen packing of the formula: M2n O n}-1 (T n O3n+1) where M and T are octahedrally and tetrahedrally coordinated cations, respectively. When n=1 the formula for spinel is obtained; n = 2 for phase I and phase III, both similar to the beta-phase of orthosilicates; and n = 3 for phase II which is related to the manganostibite structure.Similar phase equilibria and structural relations may occur on other joins of the aluminateorthosilicate type. Furthermore, the occurrence of such structural modifications between the spinel (aluminate) and olivine (orthosilicate) compositions suggests that there could be a corresponding polymorphic series between the olivine and spinel forms of orthosilicates.  相似文献   

19.
在山东蒙阴金伯利岩中，首次发现了沂蒙矿类质同象系列新的富Ti矿物（变）种。理想的晶体化学式可表达为：K（Ti5Fe3Cr2Mg2）12O19（简称K－Ti沂蒙矿）（Ba，K）（Ti5Fe4Mg2Cr）12O19（简称Ba－Ti沂蒙矿）从而与原来确定的沂蒙矿K（Cr5Ti3Fe2Mg2）12O19和钡钛铁铝矿（Ba，K）（Cr4Fe4Ti3Mg）12O19一起构成了金伯利岩中AM12O19磁铁铅矿型矿物的K-Cr、Ba－Cr、K-Ti、Ba-Ti四种端元类型的复杂类质同象系列。新发现的两个矿物（变）种均产出于具叶片状尖晶石出溶体的镁钛铁矿中。根据结构已知的沂蒙矿中原子的占位和配位多面体情况，分析了K－Ti，Ba－Ti沂蒙矿中各原子的占位和配位多面体，认为新发现的两个（变）种在成分上与沂蒙矿和钡钛铁铬矿有明显的区别。根据镁钛铁矿、尖晶石、沂蒙矿新（变）种、钙钛矿之间的相互关系，探讨了它们的形成环境，从而为这类矿物的地幔成因提供了直接证据。  相似文献   

20.
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