The Crystal Structure of BaY2O4, Isotypic with SrY2O4

AbstractSince the discovery of the superconductivity in Ba2YCu3 O7-x, the system Ba-Y-Cu-O has generated vast interest. The presence and the properties of the intermediate phases were examined, and the existence of the BaY2O4 phase was confirmed.We have determined the crystal structure of this material from powder data; it is orthorhombic, Pnma (no 62) with a = 10.394(3) Å, b = 3.450(1) Å, c = 12.113(4) Å, isotypic with SrY2O4 (CaFe2O4-type). The observed and calculated intensity values are reported together with the powder diffraction data, obtained both by Guinier and diffractometer methods.

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Crystallographic study of ternary ordered skutterudite IrGe1.5Se1.5

Powder Diffraction ◽

10.1154/1.3478411 ◽

2010 ◽

Vol 25 (3) ◽

pp. 247-252 ◽

Cited By ~ 3

Author(s):

F. Laufek ◽

J. Návrátil

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Rietveld Method ◽

Crystallographic Data ◽

Powder Diffraction Data ◽

X Ray ◽

Crystallographic Study ◽

Related Phase ◽

The Ideal

The crystal structure of skutterudite-related phase IrGe1.5Se1.5 has been refined by the Rietveld method from laboratory X-ray powder diffraction data. Refined crystallographic data for IrGe1.5Se1.5 are a=12.0890(2) Å, c=14.8796(3) Å, V=1883.23(6) Å3, space group R3 (No. 148), Z=24, and Dc=8.87 g/cm3. Its crystal structure can be derived from the ideal skutterudite structure (CoAs3), where Se and Ge atoms are ordered in layers perpendicular to the [111] direction of the original skutterudite cell. Weak distortions of the anion and cation sublattices were also observed.

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Crystal Structure of Aspartame Anhydrate from Powder Diffraction Data. Structural Aspects of the Dehydration Process of Aspartame

Crystal Growth & Design ◽

10.1021/cg060300d ◽

2006 ◽

Vol 6 (12) ◽

pp. 2686-2692 ◽

Cited By ~ 20

Author(s):

C. Guguta ◽

H. Meekes ◽

R. de Gelder

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Dehydration Process ◽

Powder Diffraction Data ◽

Structural Aspects

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Crystal structure of [VOCl2(H2O)(C6H9O2)2] from powder diffraction data

Journal of Molecular Structure ◽

10.1016/s0022-2860(02)00167-9 ◽

2002 ◽

Vol 641 (2-3) ◽

pp. 153-157 ◽

Cited By ~ 3

Author(s):

Wiesław Łasocha ◽

Ryszard Gryboś

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Powder Diffraction Data

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Automated crystal structure solution from powder diffraction data: Validation of the first-principles-assisted structure solution method

Physical Review Materials ◽

10.1103/physrevmaterials.1.063802 ◽

2017 ◽

Vol 1 (6) ◽

Cited By ~ 8

Author(s):

Logan Ward ◽

Kyle Michel ◽

Chris Wolverton

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

First Principles ◽

Solution Method ◽

Data Validation ◽

Powder Diffraction Data ◽

Structure Solution

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Preparation and crystal structure of garnet-type calcium zirconium germanate Ca4ZrGe3O12

Powder Diffraction ◽

10.1017/s0885715616000506 ◽

2016 ◽

Vol 31 (4) ◽

pp. 292-294 ◽

Cited By ~ 4

Author(s):

V. D. Zhuravlev ◽

A. P. Tyutyunnik ◽

N. I. Lobachevskaya

Keyword(s):

Crystal Structure ◽

Unit Cell Parameter ◽

Powder Diffraction ◽

Diffraction Data ◽

Cell Parameter ◽

Polycrystalline Sample ◽

Structural Formula ◽

Powder Diffraction Data ◽

Structural Refinement ◽

X Ray

A polycrystalline sample of Ca4ZrGe3O12 was synthesized using the nitrate–citrate method and heated at 850–1100 °C. Structural refinement based on X-ray powder diffraction data showed that the crystal structure is of the garnet type with a cubic unit-cell parameter [a = 12.71299(3) Å] and the space group Ia$\bar 3$d. The structural formula is presented as Ca3[CaZr]octa[Ge]tetraO12.

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Interpreting structural motifs of molecular materials by way of crystal structure determination directly from powder diffraction data

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767302090669 ◽

2002 ◽

Vol 58 (s1) ◽

pp. c141-c141

Author(s):

E. Y. Cheung ◽

K. D. M. Harris ◽

R. L. Johnston ◽

G. W. Turner ◽

S. Habershon ◽

...

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Structure Determination ◽

Crystal Structure Determination ◽

Powder Diffraction Data ◽

Molecular Materials ◽

Structural Motifs

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Crystal structure of chocolate from powder diffraction data

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767305088082 ◽

2005 ◽

Vol 61 (a1) ◽

pp. c280-c280

Author(s):

H. Schenk ◽

R. Peschar ◽

M. M. Pop ◽

D. J. A. De Ridder ◽

J. B. van Mechelen ◽

...

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Powder Diffraction Data

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Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations

Acta Crystallographica Section E Crystallographic Communications ◽

10.1107/s2056989019002809 ◽

2019 ◽

Vol 75 (3) ◽

pp. 410-413 ◽

Cited By ~ 1

Author(s):

Andrew J. Cigler ◽

James A. Kaduk

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Diffraction Data ◽

Density Functional ◽

Potassium Citrate ◽

Hydroxyl Group ◽

Powder Diffraction Data ◽

Coordination Polyhedra ◽

Li Ion ◽

Citrate Anion

The crystal structure of poly[μ-citrato-dilithium(I)potassium(I)], [Li2K(C6H5O7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The citrate anion triply chelates to the K+ cation through the hydroxyl group, the central carboxylate, and the terminal carboxylate. The KO7 coordination polyhedra share edges, forming chains parallel to the a axis. These chains share edges with one tetrahedral Li ion, and are bridged by edge-sharing pairs of the second tetrahedral Li ion, forming layers parallel to the ac plane.

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