The Ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data

J. A. Hriljac; J. B. Parise; G. H. Kwei; K. B. Schwartz

doi:10.1016/0022-3697(91)90203-C

The Ab initio crystal structure determination of CuPt₃O₆ from a combination of synchrotron X-ray and neutron powder diffraction data

J. A. Hriljac
, J. B. Parise
, G. H. Kwei
, K. B. Schwartz

Geosciences

Brookhaven National Laboratory
Los Alamos National Laboratory
TE Connectivity Ltd.

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

Abstract

The structure of a novel copper platinum oxide, CuPt₃O₆, has been determined using high resolution synchrotron X-ray and time-of-flight neutron powder diffraction techniques. The atomic positions were found using the X-ray data, and the model was refined using the neutron data. This mixed valence material can be represented as ^V[Cu²⁺]^IV[Pt²⁺]^VI[Pt⁴⁺]₂O₆. The structure is built from buckled slabs of edge- and corner-linked PtO₆ octahedra approximately in (100), and these are held together by alternating infinite stacks of PtO₄ squares and edge-linked chains of distorted CuO₅ square pyramids along [001]. The structure is orthorhombic, Pn2₁m, a = 6.1154(2), b = 11.5609(4), c = 3.1012(1) A ̊, V = 219.26(2) A ̊³, Z = 2, D_x = 11.28g cm^-3, R_wp = 3.76%, χ² = 2.35.

Original language	English
Pages (from-to)	1273-1279
Number of pages	7
Journal	Journal of Physics and Chemistry of Solids
Volume	52
Issue number	10
DOIs	https://doi.org/10.1016/0022-3697(91)90203-C
State	Published - 1991

Keywords

crystal structure
CuPtO
neutron
powder diffraction
X-ray

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10.1016/0022-3697(91)90203-C

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@article{d1aa00cbd104460a83f298df05ff06c0,

title = "The Ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data",

abstract = "The structure of a novel copper platinum oxide, CuPt3O6, has been determined using high resolution synchrotron X-ray and time-of-flight neutron powder diffraction techniques. The atomic positions were found using the X-ray data, and the model was refined using the neutron data. This mixed valence material can be represented as V[Cu2+]IV[Pt2+]VI[Pt4+]2O6. The structure is built from buckled slabs of edge- and corner-linked PtO6 octahedra approximately in (100), and these are held together by alternating infinite stacks of PtO4 squares and edge-linked chains of distorted CuO5 square pyramids along [001]. The structure is orthorhombic, Pn21m, a = 6.1154(2), b = 11.5609(4), c = 3.1012(1) A ̊, V = 219.26(2) A ̊3, Z = 2, Dx = 11.28g cm-3, Rwp = 3.76\%, χ2 = 2.35.",

keywords = "crystal structure, CuPtO, neutron, powder diffraction, X-ray",

author = "Hriljac, \{J. A.\} and Parise, \{J. B.\} and Kwei, \{G. H.\} and Schwartz, \{K. B.\}",

year = "1991",

doi = "10.1016/0022-3697(91)90203-C",

language = "English",

volume = "52",

pages = "1273--1279",

journal = "Journal of Physics and Chemistry of Solids",

issn = "0022-3697",

number = "10",

}

TY - JOUR

T1 - The Ab initio crystal structure determination of CuPt3O6 from a combination of synchrotron X-ray and neutron powder diffraction data

AU - Hriljac, J. A.

AU - Parise, J. B.

AU - Kwei, G. H.

AU - Schwartz, K. B.

PY - 1991

Y1 - 1991

N2 - The structure of a novel copper platinum oxide, CuPt3O6, has been determined using high resolution synchrotron X-ray and time-of-flight neutron powder diffraction techniques. The atomic positions were found using the X-ray data, and the model was refined using the neutron data. This mixed valence material can be represented as V[Cu2+]IV[Pt2+]VI[Pt4+]2O6. The structure is built from buckled slabs of edge- and corner-linked PtO6 octahedra approximately in (100), and these are held together by alternating infinite stacks of PtO4 squares and edge-linked chains of distorted CuO5 square pyramids along [001]. The structure is orthorhombic, Pn21m, a = 6.1154(2), b = 11.5609(4), c = 3.1012(1) A ̊, V = 219.26(2) A ̊3, Z = 2, Dx = 11.28g cm-3, Rwp = 3.76%, χ2 = 2.35.

AB - The structure of a novel copper platinum oxide, CuPt3O6, has been determined using high resolution synchrotron X-ray and time-of-flight neutron powder diffraction techniques. The atomic positions were found using the X-ray data, and the model was refined using the neutron data. This mixed valence material can be represented as V[Cu2+]IV[Pt2+]VI[Pt4+]2O6. The structure is built from buckled slabs of edge- and corner-linked PtO6 octahedra approximately in (100), and these are held together by alternating infinite stacks of PtO4 squares and edge-linked chains of distorted CuO5 square pyramids along [001]. The structure is orthorhombic, Pn21m, a = 6.1154(2), b = 11.5609(4), c = 3.1012(1) A ̊, V = 219.26(2) A ̊3, Z = 2, Dx = 11.28g cm-3, Rwp = 3.76%, χ2 = 2.35.

KW - crystal structure

KW - CuPtO

KW - neutron

KW - powder diffraction

KW - X-ray

UR - https://www.scopus.com/pages/publications/0026407471

U2 - 10.1016/0022-3697(91)90203-C

DO - 10.1016/0022-3697(91)90203-C

M3 - Article

AN - SCOPUS:0026407471

SN - 0022-3697

VL - 52

SP - 1273

EP - 1279

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

IS - 10

ER -

The Ab initio crystal structure determination of CuPt₃O₆ from a combination of synchrotron X-ray and neutron powder diffraction data

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Keywords

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