THE ABINITIO CRYSTAL-STRUCTURE DETERMINATION OF CUPT3O6 FROM A COMBINATION OF SYNCHROTRON X-RAY AND NEUTRON POWDER DIFFRACTION DATA

被引：9
|
作者：
HRILJAC, JA
PARISE, JB
KWEI, GH
SCHWARTZ, KB
机构：
[1] SUNY STONY BROOK,DEPT EARTH & SPACE SCI,STONY BROOK,NY 11794
[2] UNIV CALIF LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
[3] RAYCHEM CORP,MENLO PK,CA 94025
来源：
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1991年 / 52卷 / 10期
关键词：
X-RAY; NEUTRON; POWDER DIFFRACTION; CRYSTAL STRUCTURE; CUPT3O6;
D O I：
10.1016/0022-3697(91)90203-C
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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, Pn2(1)m, a = 6.1154(2), b = 11.5609(4), c = 3.1012(1) angstrom, V = 219.26(2) angstrom3, Z = 2, D(x) = 11.28 g cm-3, R(wp) = 3.76%, chi-2 = 2.35.
引用
收藏
页码：1273 / 1279
页数：7
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