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Title: Materials Data on KNi(BrO2)3 by Materials Project

Abstract

KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.

Authors:
Publication Date:
Other Number(s):
mp-1212294
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; KNi(BrO2)3; Br-K-Ni-O
OSTI Identifier:
1688213
DOI:
https://doi.org/10.17188/1688213

Citation Formats

The Materials Project. Materials Data on KNi(BrO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688213.
The Materials Project. Materials Data on KNi(BrO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1688213
The Materials Project. 2020. "Materials Data on KNi(BrO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1688213. https://www.osti.gov/servlets/purl/1688213. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1688213,
title = {Materials Data on KNi(BrO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KNi(O2Br)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.97 Å. Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.76 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Br3+ atom. The O–Br bond length is 1.94 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one Br3+ atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a linear geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a water-like geometry to two O2- atoms.},
doi = {10.17188/1688213},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}