Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr
Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr
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DOI：
10.1021/acs.chemmater.8b02005
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发表时间：
2018-07
影响因子：
8.6
通讯作者：
A. Zeugner;J. Teichert;Martin Kaiser;T. Menshchikova;I. P. Rusinov;A. Markelov;E. Chulkov;T. Doert;M. Ruck;A. Isaeva
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文献类型：
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作者：
A. Zeugner;J. Teichert;Martin Kaiser;T. Menshchikova;I. P. Rusinov;A. Markelov;E. Chulkov;T. Doert;M. Ruck;A. Isaeva
在拓扑BinTeI(n=1，2，3)系列材料中进行了卤素取代，即用溴取代碘，以探讨阴离子交换对拓扑电子结构的影响。在这项概念验证研究中，我们论证了新的Bi2TeBr和Bi3TeBr化合物的晶体和电子结构的模块化观点的适用性。与同结构的碲碘化合物一起，它们由两个基本构建模块∞2[Bi2]和∞2[BiTeX](X=I，Br.)堆积而成一族层状结构。本文介绍了Bi2TeBr[空间群R3m(NO.166)，a=433.04(2)Pm，c=5081.6(3)Pm]和Bi3TeBr[空间群R3m(NO.160)，a=437.68(3)Pm，c=3122.9(3)Pm]的固相合成、热化学研究、晶体生长和晶体结构鉴定。第一性原理计算确定了Bi2TeBr2和Bi3TeBr2的拓扑性质。对于具有相同n的BinTeX(X=I，Br)，化学键的一般方面似乎是相似的，因此...
Halogen substitution, that is, bromine for iodine, in the series of topological BinTeI (n = 1, 2, 3) materials was conducted in order to explore the impact of anion exchange on topological electronic structure. In this proof-of-concept study, we demonstrate the applicability of the modular view on crystal and electronic structures of new Bi2TeBr and Bi3TeBr compounds. Along with the isostructural telluroiodides, they constitute a family of layered structures that are stacked from two basic building modules, ∞2[Bi2] and ∞2[BiTeX] (X = I, Br). We present solid-state synthesis, thermochemical studies, crystal growth, and crystal-structure elucidation of Bi2TeBr [space group R3m (no. 166), a = 433.04(2) pm, c = 5081.6(3) pm] and Bi3TeBr [space group R3m (no. 160), a = 437.68(3) pm, c = 3122.9(3) pm]. First-principles calculations establish the topological nature of Bi2TeBr and Bi3TeBr. General aspects of chemical bonding appear to be similar for BinTeX (X = I, Br) with the same n, so that alternation of the ...