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Title: Materials Data on CoNiSe4 by Materials Project

Abstract

CoNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with four equivalent CoSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.40 Å) and four longer (2.42 Å) Co–Se bond lengths. Ni4+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ni–Se bond distances ranging from 2.45–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1226084
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; CoNiSe4; Co-Ni-Se
OSTI Identifier:
1698521
DOI:
https://doi.org/10.17188/1698521

Citation Formats

The Materials Project. Materials Data on CoNiSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698521.
The Materials Project. Materials Data on CoNiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1698521
The Materials Project. 2020. "Materials Data on CoNiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1698521. https://www.osti.gov/servlets/purl/1698521. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1698521,
title = {Materials Data on CoNiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {CoNiSe4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with four equivalent CoSe6 octahedra and corners with eight equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.40 Å) and four longer (2.42 Å) Co–Se bond lengths. Ni4+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with four equivalent NiSe6 octahedra and corners with eight equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ni–Se bond distances ranging from 2.45–2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Ni4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom.},
doi = {10.17188/1698521},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}