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Title: Materials Data on CoNi(PS3)2 by Materials Project

Abstract

CoNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CoNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Co–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent CoS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-1226098
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoNi(PS3)2; Co-Ni-P-S
OSTI Identifier:
1757584
DOI:
https://doi.org/10.17188/1757584

Citation Formats

The Materials Project. Materials Data on CoNi(PS3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757584.
The Materials Project. Materials Data on CoNi(PS3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1757584
The Materials Project. 2020. "Materials Data on CoNi(PS3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1757584. https://www.osti.gov/servlets/purl/1757584. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757584,
title = {Materials Data on CoNi(PS3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CoNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Co–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent CoS6 octahedra. There are four shorter (2.43 Å) and two longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Co1+, one Ni1+, and one P5+ atom.},
doi = {10.17188/1757584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}