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Title: Materials Data on CrPS4 by Materials Project

Abstract

CrPS4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPS4 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.47 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.03–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-542096
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; CrPS4; Cr-P-S
OSTI Identifier:
1266388
DOI:
https://doi.org/10.17188/1266388

Citation Formats

The Materials Project. Materials Data on CrPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266388.
The Materials Project. Materials Data on CrPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1266388
The Materials Project. 2020. "Materials Data on CrPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1266388. https://www.osti.gov/servlets/purl/1266388. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1266388,
title = {Materials Data on CrPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CrPS4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPS4 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.47 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.03–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom.},
doi = {10.17188/1266388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}