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γ-B(28)的结构和键合:是元素硼的离子高压形式吗?

Structure and bonding of γ-B(28): is the high pressure form of elemental boron ionic?

机构信息

Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287-1604, USA.

出版信息

Inorg Chem. 2010 Dec 20;49(24):11270-5. doi: 10.1021/ic101266d. Epub 2010 Aug 23.

Abstract

The recently characterized crystal structure of metastable γ-B(28) is analyzed from a crystal chemical point of view, and the electron requirement of its building units and that of their linkage is determined. The structure consists of unique B(2) dumbbells and B(12) icosahedra, which are connected through two-center and three-center, two-electron bonds. The different bonding motifs are ascertained by theoretical calculations of difference charge distributions. Chemical bonding in high pressure γ-B(28) bears great resemblance to α-B(12) which is the simplest boron modification. The previously made description of γ-B(28) as ionic in terms of (B(2))(δ+) and (B(12))(δ-) is not supported.

摘要

从晶体化学的角度分析了最近确定的亚稳态 γ-B(28)的晶体结构,并确定了其构建单元的电子需求及其连接的电子需求。该结构由独特的 B(2)哑铃和 B(12)二十面体组成,通过二中心和三中心、两电子键连接。不同的键合模式通过差异电荷分布的理论计算来确定。高压 γ-B(28)中的化学键与α-B(12)非常相似,α-B(12)是最简单的硼改性形式。以前根据 (B(2))(δ+)和 (B(12))(δ-)将 γ-B(28)描述为离子的说法是没有依据的。

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