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Title: Materials Data on Ni2ClO3 by Materials Project

Abstract

Ni2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. Both Ni–Cl bond lengths are 2.45 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. The Ni–Cl bond length is 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. Cl1- is bonded in a 6-coordinate geometry to three Ni+3.50+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1190465
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; Ni2ClO3; Cl-Ni-O
OSTI Identifier:
1714536
DOI:
https://doi.org/10.17188/1714536

Citation Formats

The Materials Project. Materials Data on Ni2ClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714536.
The Materials Project. Materials Data on Ni2ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1714536
The Materials Project. 2020. "Materials Data on Ni2ClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1714536. https://www.osti.gov/servlets/purl/1714536. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1714536,
title = {Materials Data on Ni2ClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing NiCl2O4 octahedra. There is two shorter (1.92 Å) and two longer (1.93 Å) Ni–O bond length. Both Ni–Cl bond lengths are 2.45 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to five O2- and one Cl1- atom to form edge-sharing NiClO5 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. The Ni–Cl bond length is 2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ni+3.50+ atoms. Cl1- is bonded in a 6-coordinate geometry to three Ni+3.50+ atoms.},
doi = {10.17188/1714536},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}