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Title: Materials Data on Bi4I3Br by Materials Project

Abstract

Bi(BiI)2BiIBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four BiI ribbons oriented in the (1, 0, 0) direction; and four BiIBr ribbons oriented in the (1, 0, 0) direction. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. All Bi–I bond lengths are 3.13 Å. In the second Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1227536
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Bi4I3Br; Bi-Br-I
OSTI Identifier:
1732452
DOI:
https://doi.org/10.17188/1732452

Citation Formats

The Materials Project. Materials Data on Bi4I3Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732452.
The Materials Project. Materials Data on Bi4I3Br by Materials Project. United States. doi:https://doi.org/10.17188/1732452
The Materials Project. 2020. "Materials Data on Bi4I3Br by Materials Project". United States. doi:https://doi.org/10.17188/1732452. https://www.osti.gov/servlets/purl/1732452. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732452,
title = {Materials Data on Bi4I3Br by Materials Project},
author = {The Materials Project},
abstractNote = {Bi(BiI)2BiIBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four BiI ribbons oriented in the (1, 0, 0) direction; and four BiIBr ribbons oriented in the (1, 0, 0) direction. In each BiI ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. All Bi–I bond lengths are 3.13 Å. In the second Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to three Bi1+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiIBr ribbon, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.},
doi = {10.17188/1732452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}