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Title: Materials Data on K2BiBr5O2 by Materials Project

Abstract

KOBrKBiOBr(Br)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four KOBr clusters; and four KBiOBr ribbons oriented in the (1, 0, 0) direction. In each KOBr cluster, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.60 Å. In the second K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.71 Å. O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Br+0.20+ atom. The O–Br bond length is 1.78 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom. In each KBiOBr ribbon, K1+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (3.32 Å) K–O bond lengths. Bi1+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.28 Å. O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Bi1+, and one Br+0.20+ atom. The O–Br bond length is 1.88 Å.more » Br+0.20+ is bonded in a single-bond geometry to one O2- atom.« less

Publication Date:
Other Number(s):
mp-1181561
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; K2BiBr5O2; Bi-Br-K-O
OSTI Identifier:
1676844
DOI:
https://doi.org/10.17188/1676844

Citation Formats

The Materials Project. Materials Data on K2BiBr5O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676844.
The Materials Project. Materials Data on K2BiBr5O2 by Materials Project. United States. doi:https://doi.org/10.17188/1676844
The Materials Project. 2020. "Materials Data on K2BiBr5O2 by Materials Project". United States. doi:https://doi.org/10.17188/1676844. https://www.osti.gov/servlets/purl/1676844. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676844,
title = {Materials Data on K2BiBr5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {KOBrKBiOBr(Br)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of twenty-four hydrobromic acid molecules; four KOBr clusters; and four KBiOBr ribbons oriented in the (1, 0, 0) direction. In each KOBr cluster, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.60 Å. In the second K1+ site, K1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.71 Å. O2- is bonded in a distorted trigonal planar geometry to two K1+ and one Br+0.20+ atom. The O–Br bond length is 1.78 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom. In each KBiOBr ribbon, K1+ is bonded in a distorted bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.77 Å) and one longer (3.32 Å) K–O bond lengths. Bi1+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.28 Å. O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Bi1+, and one Br+0.20+ atom. The O–Br bond length is 1.88 Å. Br+0.20+ is bonded in a single-bond geometry to one O2- atom.},
doi = {10.17188/1676844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}