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Title: Materials Data on CoPS3 by Materials Project

Abstract

CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-676437
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; CoPS3; Co-P-S
OSTI Identifier:
1283052
DOI:
https://doi.org/10.17188/1283052

Citation Formats

The Materials Project. Materials Data on CoPS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283052.
The Materials Project. Materials Data on CoPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1283052
The Materials Project. 2020. "Materials Data on CoPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1283052. https://www.osti.gov/servlets/purl/1283052. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1283052,
title = {Materials Data on CoPS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.},
doi = {10.17188/1283052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}