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Title: Materials Data on CoPSe by Materials Project

Abstract

CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.

Publication Date:
Other Number(s):
mp-10368
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; CoPSe; Co-P-Se
OSTI Identifier:
1187046
DOI:
https://doi.org/10.17188/1187046

Citation Formats

The Materials Project. Materials Data on CoPSe by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187046.
The Materials Project. Materials Data on CoPSe by Materials Project. United States. doi:https://doi.org/10.17188/1187046
The Materials Project. 2020. "Materials Data on CoPSe by Materials Project". United States. doi:https://doi.org/10.17188/1187046. https://www.osti.gov/servlets/purl/1187046. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1187046,
title = {Materials Data on CoPSe by Materials Project},
author = {The Materials Project},
abstractNote = {CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.},
doi = {10.17188/1187046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}