Global instability index optimizations for the localization of mobile protons

被引：66
作者：
Adams, S
Moretzki, O
Canadell, E
机构：
[1] Univ Gottingen, Geowissensch Zentrum, Abt Kristallog, D-37077 Gottingen, Germany
[2] Inst Ciencia Mat Barcelona, CSIC, Bellaterra 08193, Spain
来源：
SOLID STATE IONICS | 2004年 / 168卷 / 3-4期
关键词：
bond valence method; proton conductors; hydrogen molybdenum bronze;
D O I：
10.1016/j.ssi.2003.04.002
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：
A method for the automatized localization of proton sites in a crystal structure and of probable proton transport pathways is developed from a slightly modified bond valence (BV) concept that in contrast to conventional parameter sets accounts for the polarizabilities of the interacting particles. The method is tested for several recent structure determinations of inorganic solids with mobile protons. Peculiarities of the application to mixed conductors are discussed for the hydrogen molybdenum bronze phase H0.95MoO3. (C) 2003 Elsevier B.V. All rights reserved.
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收藏
页码：281 / 290
页数：10
相关论文
共 41 条
[1]   Relationship between bond valence and bond softness of alkali halides and chalcogenides [J].
Adams, S .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2001, 57 (57) :278-287
[2]   CDW superstructures in hydrogen molybdenum bronzes HxMoO3 [J].
Adams, S .
JOURNAL OF SOLID STATE CHEMISTRY, 2000, 149 (01) :75-87
[3]   PROTON ORDERING IN THE PEIERLS-DISTORTED HYDROGEN MOLYBDENUM BRONZE H0.33MOO3 - STRUCTURE AND PHYSICAL-PROPERTIES [J].
ADAMS, S ;
EHSES, KH ;
SPILKER, J .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1993, 49 :958-967
[4]   CRYSTAL-CHEMISTRY OF HYDROGEN-OXYGEN BONDS [J].
ALIG, H ;
LOSEL, J ;
TROMEL, M .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1994, 209 (01) :18-21
[5]   A SYSTEMATIC PAIRWISE COMPARISON OF GEOMETRIC PARAMETERS OBTAINED BY X-RAY AND NEUTRON-DIFFRACTION [J].
ALLEN, FH .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1986, 42 :515-522
[6]   First Principles study of H-insertion in MnO2 [J].
Balachandran, D ;
Morgan, D ;
Ceder, G .
JOURNAL OF SOLID STATE CHEMISTRY, 2002, 166 (01) :91-103
[7]   PHASE RELATIONSHIPS IN SYSTEM HXMOO3 (0 LESS-THAN-OR-EQUAL-TO X LESS-THAN-OR-EQUAL-TO 2.0) [J].
BIRTILL, JJ ;
DICKENS, PG .
MATERIALS RESEARCH BULLETIN, 1978, 13 (04) :311-316
[8]   BOND-VALENCE PARAMETERS FOR SOLIDS [J].
BRESE, NE ;
OKEEFFE, M .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1991, 47 :192-197
[9]  
Brown I.D., 2002, INT UNION CRYSTALLOG, V12
[10]   BOND-VALENCE PARAMETERS OBTAINED FROM A SYSTEMATIC ANALYSIS OF THE INORGANIC CRYSTAL-STRUCTURE DATABASE [J].
BROWN, ID ;
ALTERMATT, D .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1985, 41 (AUG) :244-247
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