Terlan Bürgehan, Akselrud Lev, Baranov Alexey I, Borrmann Horst, Grin Yuri
Physical Chemistry, TU Dresden, Bergstrasse 66b, 01062 Dresden, Germany.
Max-Planck Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2015 Dec 1;71(Pt 6):777-87. doi: 10.1107/S2052520615018363.
Binary vanadium borides are suitable model systems for a systematic analysis of the transferability concept in intermetallic compounds due to chemical intergrowth in their crystal structures. In order to underline this structural relationship, topological properties of the electron density in VB, V3B4 and VB2 reconstructed from high-resolution single-crystal X-ray diffraction data as well as derived from quantum chemical calculations, are analysed in terms of Bader's Quantum Theory of Atoms in Molecules [Bader (1990). Atoms in Molecules: A Quantum Theory, 1st ed. Oxford: Clarendon Press]. The compounds VB, V3B4 and VB2 are characterized by a charge transfer from the metal to boron together with two predominant atomic interactions, the shared covalent B-B interactions and the polar covalent B-M interactions. The resembling features of the crystal structures are well reflected by the respective B-B interatomic distances as well as by ρ(r) values at the B-B bond critical points. The latter decrease with an increase in the corresponding interatomic distances. The B-B bonds show transferable electron density properties at bond critical points depending on the respective bond distances.
二元硼化钒是用于系统分析金属间化合物中可转移性概念的合适模型体系，这是由于其晶体结构中存在化学共生现象。为了强调这种结构关系，根据巴德的分子中原子量子理论[巴德（1990年）。《分子中的原子：量子理论》，第1版。牛津：克拉伦登出版社]，对从高分辨率单晶X射线衍射数据重建以及从量子化学计算得出的VB、V3B4和VB2中电子密度的拓扑性质进行了分析。化合物VB、V3B4和VB2的特征是电荷从金属转移到硼，同时存在两种主要的原子间相互作用，即共享共价B-B相互作用和极性共价B-M相互作用。晶体结构的相似特征通过各自的B-B原子间距离以及B-B键临界点处的ρ(r)值得到了很好的反映。后者随着相应原子间距离的增加而减小。B-B键在键临界点处表现出取决于各自键距离的可转移电子密度性质。
