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Title: Materials Data on KBi6BrO9 by Materials Project

Abstract

KBi6O9Br crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Br1- atoms. All K–O bond lengths are 2.87 Å. Both K–Br bond lengths are 3.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.17 Å) and two longer (2.28 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.67 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.57 Å. Br1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.

Publication Date:
Other Number(s):
mp-555393
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; KBi6BrO9; Bi-Br-K-O
OSTI Identifier:
1268781
DOI:
10.17188/1268781

Citation Formats

The Materials Project. Materials Data on KBi6BrO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268781.
The Materials Project. Materials Data on KBi6BrO9 by Materials Project. United States. doi:10.17188/1268781.
The Materials Project. 2020. "Materials Data on KBi6BrO9 by Materials Project". United States. doi:10.17188/1268781. https://www.osti.gov/servlets/purl/1268781. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268781,
title = {Materials Data on KBi6BrO9 by Materials Project},
author = {The Materials Project},
abstractNote = {KBi6O9Br crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Br1- atoms. All K–O bond lengths are 2.87 Å. Both K–Br bond lengths are 3.79 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.17 Å) and two longer (2.28 Å) Bi–O bond lengths. Both Bi–Br bond lengths are 3.67 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one Br1- atom. The O–Br bond length is 3.57 Å. Br1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.},
doi = {10.17188/1268781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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