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Title: Materials Data on K2HBrO by Materials Project

Abstract

K2HOBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are two shorter (3.39 Å) and one longer (3.59 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+, two equivalent O2-, and four equivalent Br1- atoms. Both K–H bond lengths are 2.91 Å. Both K–O bond lengths are 2.79 Å. There are a spread of K–Br bond distances ranging from 3.37–3.53 Å. H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. Br1- is bonded in a 7-coordinate geometry to seven K1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-24589
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; K2HBrO; Br-H-K-O
OSTI Identifier:
1200153
DOI:
https://doi.org/10.17188/1200153

Citation Formats

The Materials Project. Materials Data on K2HBrO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200153.
The Materials Project. Materials Data on K2HBrO by Materials Project. United States. doi:https://doi.org/10.17188/1200153
The Materials Project. 2020. "Materials Data on K2HBrO by Materials Project". United States. doi:https://doi.org/10.17188/1200153. https://www.osti.gov/servlets/purl/1200153. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1200153,
title = {Materials Data on K2HBrO by Materials Project},
author = {The Materials Project},
abstractNote = {K2HOBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are two shorter (3.39 Å) and one longer (3.59 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two equivalent H1+, two equivalent O2-, and four equivalent Br1- atoms. Both K–H bond lengths are 2.91 Å. Both K–O bond lengths are 2.79 Å. There are a spread of K–Br bond distances ranging from 3.37–3.53 Å. H1+ is bonded in a single-bond geometry to two equivalent K1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. Br1- is bonded in a 7-coordinate geometry to seven K1+ atoms.},
doi = {10.17188/1200153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}