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Title: Materials Data on CeSe2 by Materials Project

Abstract

CeSe2 is Keatite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.71 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are seven 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 in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+more » atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1084851
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:
1708136
DOI:
https://doi.org/10.17188/1708136

Citation Formats

The Materials Project. Materials Data on CeSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708136.
The Materials Project. Materials Data on CeSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1708136
The Materials Project. 2020. "Materials Data on CeSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1708136. https://www.osti.gov/servlets/purl/1708136. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708136,
title = {Materials Data on CeSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeSe2 is Keatite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.69–2.71 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. There are seven 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 in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.},
doi = {10.17188/1708136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}