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Title: Materials Data on Bi5BrO7 by Materials Project

Abstract

Bi5O7Br crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. The Bi–Br bond length is 3.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.22 Å) and two longer (2.25 Å) Bi–O bond lengths. There are one shorter (3.42 Å) and one longer (3.71 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.64 Å. The Bi–Br bond length is 3.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- ismore » bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one Br1- atom. The O–Br bond length is 3.62 Å. Br1- is bonded in a 8-coordinate geometry to six Bi3+ and two equivalent O2- atoms.« less

Publication Date:
Other Number(s):
mp-558302
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Bi5BrO7; Bi-Br-O
OSTI Identifier:
1270269
DOI:
https://doi.org/10.17188/1270269

Citation Formats

The Materials Project. Materials Data on Bi5BrO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270269.
The Materials Project. Materials Data on Bi5BrO7 by Materials Project. United States. doi:https://doi.org/10.17188/1270269
The Materials Project. 2020. "Materials Data on Bi5BrO7 by Materials Project". United States. doi:https://doi.org/10.17188/1270269. https://www.osti.gov/servlets/purl/1270269. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270269,
title = {Materials Data on Bi5BrO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi5O7Br crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.14–2.70 Å. The Bi–Br bond length is 3.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.22 Å) and two longer (2.25 Å) Bi–O bond lengths. There are one shorter (3.42 Å) and one longer (3.71 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.64 Å. The Bi–Br bond length is 3.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi3+ and one Br1- atom. The O–Br bond length is 3.62 Å. Br1- is bonded in a 8-coordinate geometry to six Bi3+ and two equivalent O2- atoms.},
doi = {10.17188/1270269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}