Kyzylkumite, Ti2V3+O5(OH): new structure type, modularity and revised formula

2013 ◽  
Vol 77 (1) ◽  
pp. 33-44 ◽  
Author(s):  
T. Armbruster ◽  
B. Lazic ◽  
L. Z. Reznitsky ◽  
E. V. Sklyarov
Keyword(s):  
Structure Type ◽  
Close Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Hydrogen Atom Position ◽  
Diffraction Patterns ◽  
Modular Structures ◽  
The Relationship ◽  
Atom Position ◽  
South Baikal

AbstractThe crystal structure of kyzylkumite, ideally Ti2V3+O5 (OH), from the Sludyanka complex in South Baikal, Russia was solved and refined (including the hydrogen atom position) to an agreement index, R1, of 2.34% using X-ray diffraction data collected on a twinned crystal. Kyzylkumite crystallizes in space group P21/c, with a = 8.4787(1), b = 4.5624(1), c = 10.0330(1) Å , β = 93.174(1)º, V = 387.51(1) Å3 and Z = 4. Tivanite, TiV3+O3OH, and kyzylkumite have modular structures based on hexagonal close packing of oxygen, which are made up of rutile [TiO2] and montroseite [V3+O(OH)] slices. In tivanite the rutile:montroseite ratio is 1:1, in kyzylkumite the ratio is 2:1. The montroseite module may be replaced by the isotypic paramontroseite V4+O2 module, which produces a phase with the formula Ti2V4+O6. In the metamorphic rocks of the Sludyanka complex, vanadium can be present as V4+ and V3+ within the same mineral (e.g.in batisivite, schreyerite and berdesinskiite). Kyzylkumite has a flexible composition with respect to the M4+/M3+ ratio. The relationship between kyzylkumite and a closely related Be-bearing kyzylkumite-like mineral with an orthorhombic norbergite-type structure from Byrud mine, Norway is discussed. Both minerals have similar X-ray powder diffraction patterns.

Cu3Sn – understanding the systematic absences

2014 ◽  
Vol 70 (5) ◽  
pp. 879-887 ◽  
Author(s):  
Carola J. Müller ◽  
Sven Lidin
Keyword(s):  
Intermetallic Compound ◽  
Antiphase Boundary ◽  
Structure Type ◽  
Close Packing ◽  
Hexagonal Close Packing ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
Long Period ◽  
Diffraction Patterns

The intermetallic compound Cu3Sn has previously been described as a long-period antiphase boundary superstructure of the Cu3Ti structure type. While the compound itself has been reported as a tenfold and an eightfold superstructure, ternary doped alloys show shorter repetitions. Interestingly, the diffraction patterns of these compounds show non-crystallographic absences that cannot be explained using the superstructure models. Since the compound exhibits phase broadening, these models are not satisfactory because the paucity of observed data does not allow for a refinement of the composition. Here, an alternative, superspace model in the orthorhombic space groupXmcm(0β0)000 is proposed, with the centering vectors (0,0,0,0) and (½,0,0,½). The presence of the non-crystallographic absences is explained as a result of a dominating occupational modulation that is accompanied by a weaker displacive modulation. In consistency with the EDXS results, the composition has been refined to Cu3 + xSn from single-crystal X-ray diffraction data. It is further demonstrated that by varying the length and the direction of the modulation wavevector in the superspace model, the ternary Cu3Sn compounds and other colored hexagonal close packing (h.c.p.) structures can be produced.

Synthesis and Crystal Structure of Tetraphenylarsonium Pentachlorocarbonylosmate(IV), (Ph4As)[OsCl5(CO)]

1997 ◽  
Vol 52 (8) ◽  
pp. 978-980 ◽  
Author(s):  
M Höhling ◽  
W Preetz
Keyword(s):  
Crystal Structure ◽  
Complex Anion ◽  
Structure Type ◽  
Close Packing ◽  
Cation Sublattice ◽  
X Ray Diffraction ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Positional Disorder ◽  
Intermolecular Contacts

The structure of tetraphenylarsonium pentachlorocarbonylosmate(IV), (Ph4As)[OsCl5(CO)], the first example of a halogenocarbonyl complex with osmium in the oxidation state +IV, has been determined at 208 K by single crystal X-ray diffraction: tetragonal, space group P4/n with a = 12.821 , c = 8.084 Å, Z = 2. There are short intermolecular contacts between neighbouring anions along the tetragonal axis c and unusually large displacement ellipsoids of the carbonyl group and the four equatorial Cl ligands arising from a positional disorder of the complex anion. By analogy with a variety of reported structures of the (Ph4As)[RuNCl4] structure type this is attributed to the close packing of the cation sublattice. Compared to other monocarbonylosmates the Os-C bond of 1.94(2) Å is extraordinaryly long while the bond between Os and the trans coordinated Cl ligand of 2.286(3) Å is rather short.

Synthese und Struktur von Nb0,89Fe0,93Te2 und Ta0,77Fe0,90Te2 / Synthesis and Structure of Nb0.89Fe0.93Te2 and Ta0.77Fe0.90Te2

1992 ◽  
Vol 47 (9) ◽  
pp. 1203-1212 ◽  
Author(s):  
Jörg Neuhausen ◽  
Karl-Ludwig Stork ◽  
Elisabeth Potthoff ◽  
Wolfgang Tremel
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Chemical Transport ◽  
Structure Type ◽  
Close Packing ◽  
Hexagonal Close Packing ◽  
X Ray ◽  
The Relationship

Nb0.89Fe0.93Te2 and Ta0.77Fe0.90Te2 were prepared by chemical transport reactions. The crystal structures of both compounds were determined using X-ray single crystal methods. The structures of the layer compounds Nb0.89Fe0.93Te2 (Pmna, Z = 2, a = 7.951(1) Å, b = 7.241(1) A, c = 6.233(1) Å) and Ta0.77Fe0.90Te2 (Pmna, Z = 2, a = 7.890(2) Å, b = 7.252(2) Å, c = 6.192(1) Å) are based on a hexagonal close packing of Te atoms. Approximately one-half of the octahedral holes in this packing are occupied by Nb (Ta) atoms, about one-quarter of the tetrahedral holes are occupied by Fe atoms. The relationship to the NiAs structure type is discussed.

X-ray Diffraction and Modelling Studies of Multilayer SnO2 Thin Film Gas Sensors

1995 ◽  
Vol 403 ◽  
Author(s):  
L. E. Depero ◽  
C. Perego ◽  
L. Sangaletti ◽  
G. Sberveglieri
Keyword(s):  
Thin Film ◽  
Orthorhombic Phase ◽  
Sno2 Thin Film ◽  
X Ray Diffraction ◽  
X Ray ◽  
Modelling Studies ◽  
Cation Coordination ◽  
Diffraction Patterns ◽  
Two Phases ◽  
The Relationship

AbstractStructural studies have been carried out on SnO2 multilayer thin film grown by the Rheotaxial Growth and Thermal Oxidation method on A120 3 substrates. A preliminary analysis of the X-ray diffraction patterns shows that, in addition to the Sn0 2 cassiterite phase, a strong contribution from an orthorhombic Sn02 phase is present.In the case of the 3-layer film, the orthorhombic phase is structurally and microstructurally stable after an annealing up to 32 h at 400 'C. The cation coordination is similar to that found in cassiterite, but the chains of edge-sharing [SnO6]8- octahedra run in a zig-zag fashion along the [100] direction, each straight unit containing four octahedra. The relationship between the two phases is discussed on the basis of structural simulations including twinning planes in the crystal structure.

Low-Angle X-Ray Diffraction and Electron-Microscope Studies of Isolated Cell Membranes

1966 ◽  
Vol 1 (3) ◽  
pp. 287-296
Author(s):  
J. B. FINEAN ◽  
R. COLEMAN ◽  
W. G. GREEN ◽  
A. R. LIMBRICK
Keyword(s):  
Diffraction Pattern ◽  
Close Packing ◽  
Hexagonal Structure ◽  
Erythrocyte Membranes ◽  
Multiphase System ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Guinea Pig Brain ◽  
Isolated Cell

A sequence of low-angle X-ray diffraction patterns obtained during the controlled drying of a preparation of rat erythrocyte ghosts has been interpreted with the aid of corresponding electron micrographs and of a parallel study of myelin isolated from guinea-pig brain. A diffraction pattern that persists down to a level of 10-20% hydration of the sample is believed to arise from the close packing of native erythrocyte membranes. Each membrane is about 100 Å thick and it is suggested that it consists of a predominantly continuous bimolecular layer of lipid, with non-lipid components associated with both surfaces. Further changes in diffraction pattern which accompany continued drying could be interpreted either as a change from a lamellar to a hexagonal structure or as the formation of a multiphase system. Evidence is put forward to support the latter interpretation.

scholarly journals Displacements in the Cationic Motif of Nonstoichiometric Fluorite Phases Ba1−xRxF2+x as a Result of the Formation of {Ba8[R6F68–69]} Clusters: III. Defect Cluster Structure of the Nonstoichiometric Phase Ba0.69La0.31F2.31 and Its Dependenceon Heat Treatment

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 447
Author(s):  
Elena A. Sulyanova ◽  
Denis N. Karimov ◽  
Boris P. Sobolev
Keyword(s):  
Defect Structure ◽  
Cluster Structure ◽  
Structure Type ◽  
Fold Axis ◽  
Nonstoichiometric Phase ◽  
X Ray Diffraction ◽  
Static Displacement ◽  
X Ray ◽  
Wyckoff Position ◽  
The Relationship

The defect structure of Ba0.69La0.31F2.31 single crystals in as-grown state and after annealing at 1173 K for 336 h was studied by X-ray diffraction analysis. Both crystals belong to the CaF2 structure type (sp. gr. Fm3¯m). They have vacancies in the main anion motif and interstitial fluorine anions in Wyckoff positions 48i and 4b. Relaxation (static displacement of some main anions to Wyckoff position 32f) is observed in the annealed crystal. It was established that annealing leads to a change in the type of displacement of the main anions in Wyckoff positions 8c from dynamic to static. Displacement of La3+ cations to Wyckoff position 32f is observed in both crystals. A model of the defect structure of Ba0.69La0.31F2.31 is proposed, according to which interstitial fluorine anions and La3+ cations are aggregated into [Ba14−nLanF64+n] clusters with the cuboctahedral anionic core formed by interstitial fluorine anions in Wyckoff positions 48i. Ba2+ cations are located in the cluster in the centers of the faces, and the La3+ cations are shifted by 0.24 Å from the vertices of the cluster along the three-fold axis towards the center of the cluster. The study establishes the relationship between the defect structure of crystals and their structurally sensitive properties, and to develop approaches to their management.

Structure, Diffraction and Energetic Stability of the Spinel form of LiCoO2

1992 ◽  
Vol 293 ◽  
Author(s):  
J. N. Reimers ◽  
W. Li ◽  
E. Rossen ◽  
J. R. Dahn
Keyword(s):  
Lattice Gas ◽  
Structure Type ◽  
Convincing Evidence ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lattice Constants ◽  
Diffraction Patterns ◽  
Spinel Structures ◽  
Formation Energies ◽  
New Phase

AbstractA recently reported new phase of LiCoO2, called LT-LiCoO2 (LT stands for Low Temperature) by the discoverers, was synthesized at 400°C and studied using X-ray diffraction and electrochemical de-intercalation of lithium. The first reports of LT-LiCoO2 give convincing evidence that the compound is layered with the same structure type as LiCoO2 prepared at 850°C (HT-LiCoO2). However, the electrochemical properties of LT and HT LiCoO2 are markedly different, which is hard to understand if the crystal structures are almost the same. A better understanding of the diffraction and electrochemical data is attained if the LT structure is assumed to be spinel related analogous to Li2Ti2O4. We show that the layered structure (with suitable lattice constants and layer spacings) and spinel structure give identical powder diffraction patterns. We also show that the formation energies of the layered and spinel structures are also identical using a lattice gas model with pair-wise atom-atom interactions.

Modified palm stearin compatibilized natural rubber/halloysite nanotubes composites: Reinforcement versus strain-induced crystallization

2020 ◽  
pp. 009524432092857
Author(s):  
Nureeyah Jehsoh ◽  
Indra Surya ◽  
Kannika Sahakaro ◽  
Hanafi Ismail ◽  
Nabil Hayeemasae
Keyword(s):  
Natural Rubber ◽  
Palm Stearin ◽  
Halloysite Nanotubes ◽  
X Ray Diffraction ◽  
X Ray ◽  
X Ray Scattering ◽  
Strain Induced Crystallization ◽  
Diffraction Patterns ◽  
The Relationship ◽  
Induced Crystallization

Natural rubber (NR) is known as hydrophobic material and is incompatible with hydrophilic filler such as halloysite nanotubes (HNTs). To overcome this obstacle, the compatibilizer is a material of choice to incorporate in such compound. In this study, bio-based compatibilizer was used which was prepared by modification of palm stearin. The presence of special functionalities of modified palm stearin (MPS) was confirmed by Fourier transform infrared (FTIR) analysis. It was then varied from 0.5 phr to 2 phr to the NR matrix. Here, the properties were evaluated through the mechanical properties with special attention to the relationship between their reinforcement and crystallization behavior after stretching. It was found that the addition of MPS significantly enhanced the modulus, tensile strength, and tear strength of the composites. This clearly corresponded to interaction between NR and HNT promoted by MPS. The FTIR spectrum, X-ray diffraction patterns, and scanning electron microscopy images were also utilized to verify the behavior of MPS in the NR/HNT composites. As for the crystallization of the composites, the results obtained from stress–strain curves are in very good agreement to the outputs observed by the synchrotron wide-angle X-ray scattering. This corresponding interaction of MPS has greatly influenced on assisting the strain-induced crystallization of composites.

The crystal structures of α-Rb7Sb3Br16, α- and β-Tl7Bi3Br16 and their relationship to close packings of spheres

2020 ◽  
Vol 235 (8-9) ◽  
pp. 255-261 ◽  
Author(s):  
Jen-Hui Chang ◽  
Thomas Doert ◽  
Michael Ruck
Keyword(s):  
Aqueous Solutions ◽  
Crystal Structures ◽  
Structure Type ◽  
Structural Features ◽  
Close Packing ◽  
Stacking Sequence ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pearson Symbol ◽  
Solvent Free Synthesis

AbstractYellow prismatic crystals of rubidium bromido-antimonate(III) Rb7Sb3Br16 and of two different modifications of thallium bromido-bismuthate(III) Tl7Bi3Br16 were obtained by solvent-free synthesis and by precipitation from acidic aqueous solutions. X-ray diffraction analyses revealed the Tl7Bi3I16-type for α-Tl7Bi3Br16 (orthorhombic, Cmcm, a = 2324.31(8) pm, b = 1346.69(4) pm, c = 3460.0(1) pm; Pearson symbol oC312) and a new structure type for β-Tl7Bi3Br16 (monoclinic, C2/c, a = 2331.87(5) pm, b = 1343.33(3) pm, c = 3546.01(7) pm, β = 102.708(1)°; mC312). The antimonate Rb7Sb3Br16 adopts the Tl7Bi3I16-type, too (orthorhombic, Cmcm, a = 2347.16(3) pm, b = 1357.89(5) pm, c = 3539.47(9) pm; oC312). The crystal structures of α- and β-Tl7Bi3Br16 comprise alternating slabs of isolated [BiBr6]3– octahedra and [Bi2Br10]4– octahedra pairs. Both structure types are hierarchically organized and can be regarded as sphere close packing with the same stacking sequence, if octahedra and octahedra pairs are replaced by spheres of equal size. The structural relationship between the Tl7Bi3I16-type and the hydrate Na7Bi3Br16 · 18H2O, which comprises similar structural features, is discussed.

Determination of nanoparticle structure type, size and strain distribution from X-ray data for monatomic f.c.c.-derived non-crystallographic nanoclusters

2003 ◽  
Vol 36 (5) ◽  
pp. 1148-1158 ◽  
Author(s):  
Antonio Cervellino ◽  
Cinzia Giannini ◽  
Antonietta Guagliardi
Keyword(s):  
Structure Type ◽  
X Ray Diffraction ◽  
Debye Function ◽  
X Ray ◽  
Profile Fitting ◽  
Type Size ◽  
Nanoparticle Structure ◽  
Diffraction Patterns ◽  
Specific Material ◽  
Log Normal

Whole-profile-fitting least-squares techniques are applied to simulated and experimental X-ray diffraction patterns of monatomic face-centred cubic (f.c.c.)-derived non-crystallographic nanoclusters to extract structure and size information. Three main structure types have been considered (cuboctahedral, icosahedral and decahedral). Nanocluster structure models have been generated within an original mathematical approach so as to be independent of a specific material. For each structure type, a log-normal size distribution is assumed and a phenomenological function is introduced to model possible additional size-related strain effects. The Debye function method (modified to increase computational efficiency) has been used to obtain the diffracted intensities of the nanocluster. Tests revealed the effectiveness of the method to recognize the structure types correctly and to estimate with good accuracy structure concentrations and size distributions. Application to a thiol-passivated gold nanoparticle sample is presented.

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