Materials Data on Bi3Se4Br by Materials Project

Abstract

Bi3Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four equivalent Br1- atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Bi–Se bond lengths. There are two shorter (3.31 Å) and two longer (3.64 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. Br1- is bonded in a 2-coordinate geometry to six Bi3+ atoms.