Distortions in octahedrally coordinated d0 transition metal oxides:: A continuous symmetry measures approach

被引：350

作者：

Ok, Kang Min

Halasyamani, P. Shiv ^{[1
]}

Casanova, David

Llunell, Miquel

Alemany, Pere

Alvarez, Santiago

机构：

[1] Univ Houston, Dept Chem, Houston, TX 77204 USA

[2] Univ Houston, Ctr Mat Chem, Houston, TX 77204 USA

[3] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain

[4] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

[5] Univ Barcelona, Ctr Recerca Quim Teor, E-08028 Barcelona, Spain

来源：

CHEMISTRY OF MATERIALS | 2006年 / 18卷 / 14期

关键词：

D O I：

10.1021/cm0604817

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

More than 750 d(0) transition metal oxide octahedra have been examined in order to better understand the out-of-center distortion occurring with these cations. A continuous symmetry measures approach was used to quantify the magnitude and direction of the distortion. Using this approach we were able to divide the d0 transition metals into three categories: strong ( Mo6+ and V5+), moderate ( W6+, Ti4+, Nb5+, and Ta5+), and weak ( Zr4+ and Hf4+) distorters. We also examined and discussed the directional preference of the distortion for each cation.

引用

页码：3176 / 3183

页数：8

共 23 条

[1] ATOMIC DISPLACEMENT RELATIONSHIP TO CURIE TEMPERATURE AND SPONTANEOUS POLARIZATION IN DISPLACIVE FERROELECTRICS [J].

ABRAHAMS, SC ;

KURTZ, SK ;

JAMIESON, PB .

PHYSICAL REVIEW, 1968, 172 (02) :551-&

[2]

ABRAHAMS SC, 1967, J PHYS CHEM SOLIDS, V28, P1965

[3] Shape maps and polyhedral interconversion paths in transition metal chemistry [J].

Alvarez, S ;

Alemany, P ;

Casanova, D ;

Cirera, J ;

Llunell, M ;

Avnir, D .

COORDINATION CHEMISTRY REVIEWS, 2005, 249 (17-18) :1693-1708

[4] Continuous symmetry maps and shape classification. The case of six-coordinated metal compounds [J].

Alvarez, S ;

Avnir, D ;

Llunell, M ;

Pinsky, M .

NEW JOURNAL OF CHEMISTRY, 2002, 26 (08) :996-1009

[5] AN INTERPRETATION OF POTENTIAL INTERACTION CONSTANTS IN TERMS OF LOW-LYING EXCITED STATES [J].

BADER, RFW .

MOLECULAR PHYSICS, 1960, 3 (02) :137-151

[6] VIBRATIONALLY INDUCED PERTURBATIONS IN MOLECULAR ELECTRON DISTRIBUTIONS [J].

BADER, RFW .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1962, 40 (06) :1164-&

[7] Investigations of the electronic structure of d0 transition metal oxides belonging to the perovskite family [J].

Eng, HW ;

Barnes, PW ;

Auer, BM ;

Woodward, PM .

JOURNAL OF SOLID STATE CHEMISTRY, 2003, 175 (01) :94-109

[8] Crystal structure of perovskite PbZrO3 re-investigated by high resolution powder neutron diffraction [J].

Fujishita, H ;

Katano, S .

FERROELECTRICS, 1998, 217 (1-4) :17-20

[9] Jahn-Teller phenomena in solids [J].

Goodenough, JB .

ANNUAL REVIEW OF MATERIALS SCIENCE, 1998, 28 :1-27

[10] Asymmetric cation coordination in oxide materials:: Influence of lone-pair cations on the intra-octahedral distortion in d0 transition metals [J].

Halasyamani, PS .

CHEMISTRY OF MATERIALS, 2004, 16 (19) :3586-3592

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