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Title: Materials Data on NiPS3 by Materials Project

Abstract

NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-676040
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; NiPS3; Ni-P-S
OSTI Identifier:
1282919
DOI:
https://doi.org/10.17188/1282919

Citation Formats

The Materials Project. Materials Data on NiPS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282919.
The Materials Project. Materials Data on NiPS3 by Materials Project. United States. doi:https://doi.org/10.17188/1282919
The Materials Project. 2020. "Materials Data on NiPS3 by Materials Project". United States. doi:https://doi.org/10.17188/1282919. https://www.osti.gov/servlets/purl/1282919. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1282919,
title = {Materials Data on NiPS3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.},
doi = {10.17188/1282919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}