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DOE OSTI · 1203262

Materials Data on Bi(TeBr2)2 by Materials Project

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Abstract

BiTeBr4Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one BiTeBr4 sheet oriented in the (0, 0, 1) direction. In the BiTeBr4 sheet, Bi2+ is bonded to six Br1- atoms to form edge-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.71–3.14 Å. Te1+ is bonded in a distorted bent 120 degrees geometry to two Br1- atoms. There are one shorter (3.23 Å) and one longer (3.42 Å) Te–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to one Bi2+ and one Te1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Bi2+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi2+ and one Te1+ atom.

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36 MATERIALS SCIENCEBi(TeBr2)2Bi-Br-Tecrystal structure

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2020-07-17. Materials Data on Bi(TeBr2)2 by Materials Project. https://doi.org/10.17188/1203262

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