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Title: Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ce–Se bond distances ranging from 2.69–3.03 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ce–Se bond distances ranging from 2.76–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1080321
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; CeSe2; Ce-Se
OSTI Identifier:
1692474
DOI:
https://doi.org/10.17188/1692474

Citation Formats

The Materials Project. Materials Data on CeSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1692474.
The Materials Project. Materials Data on CeSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1692474
The Materials Project. 2020. "Materials Data on CeSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1692474. https://www.osti.gov/servlets/purl/1692474. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1692474,
title = {Materials Data on CeSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ce–Se bond distances ranging from 2.69–3.03 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ce–Se bond distances ranging from 2.76–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms.},
doi = {10.17188/1692474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}