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Title: Materials Data on CrPSe3 by Materials Project

Abstract

CrPSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPSe3 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. P3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.36 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1101069
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; CrPSe3; Cr-P-Se
OSTI Identifier:
1689624
DOI:
https://doi.org/10.17188/1689624

Citation Formats

The Materials Project. Materials Data on CrPSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689624.
The Materials Project. Materials Data on CrPSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1689624
The Materials Project. 2020. "Materials Data on CrPSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1689624. https://www.osti.gov/servlets/purl/1689624. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689624,
title = {Materials Data on CrPSe3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrPSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPSe3 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form edge-sharing CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. P3+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.36 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one P3+ atom.},
doi = {10.17188/1689624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}