Electron deformation density in titanium diboride chemical bonding in TiB2

被引：30
|
作者：
Will, G [1 ]
机构：
[1] Univ Bonn, Inst Mineral, D-53113 Bonn, Germany
来源：
JOURNAL OF SOLID STATE CHEMISTRY | 2004年 / 177卷 / 02期
关键词：
titanium diboride; TiB2; chemical bonding; electron deformation density;
D O I：
10.1016/j.jssc.2003.04.008
中图分类号：
O61 [无机化学];
学科分类号：
070301 ; 081704 ;
摘要：
Titanium diboride, TiB2, crystallizes in the AlB2-type structure, hexagonal P6/mmm. The conventional, free atom crystal structure refinement led to R = 2.23%, and including extinction corrections to R = 1.58%. Multipole refinements with multipoles up to order four (hexadecapole) reduced the R value to 1.21 %. Difference density maps revealed charge deficiencies on the boron sites and broadbands of charge accumulations between the boron atoms indicating a graphitic B-delocalization of the boron sp(2) hybrid orbitals. (C) 2003 Published by Elsevier Inc.
引用
收藏
页码：628 / 631
页数：4
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