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Title: Materials Data on CeCrSe2O by Materials Project

Abstract

CeCrSe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 3-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. There are two shorter (3.16 Å) and one longer (3.25 Å) Ce–Se bond lengths. There are two shorter (2.33 Å) and one longer (2.42 Å) Ce–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent CrSe4O2 octahedra and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.57 Å) and four longer (2.60 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form distorted CrSe4O2 octahedra that share corners with four equivalent CrSe6 octahedra and edges with two equivalent CrSe4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–Se bond lengths are 2.67 Å. Both Cr–O bond lengths are 2.06 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms. Inmore » the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. O2- is bonded to three equivalent Ce3+ and one Cr3+ atom to form a mixture of edge and corner-sharing OCe3Cr tetrahedra.« less

Publication Date:
Other Number(s):
mp-19375
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; CeCrSe2O; Ce-Cr-O-Se
OSTI Identifier:
1194382
DOI:
https://doi.org/10.17188/1194382

Citation Formats

The Materials Project. Materials Data on CeCrSe2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1194382.
The Materials Project. Materials Data on CeCrSe2O by Materials Project. United States. doi:https://doi.org/10.17188/1194382
The Materials Project. 2014. "Materials Data on CeCrSe2O by Materials Project". United States. doi:https://doi.org/10.17188/1194382. https://www.osti.gov/servlets/purl/1194382. Pub date:Sat Feb 15 00:00:00 EST 2014
@article{osti_1194382,
title = {Materials Data on CeCrSe2O by Materials Project},
author = {The Materials Project},
abstractNote = {CeCrSe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 3-coordinate geometry to three equivalent Se2- and three equivalent O2- atoms. There are two shorter (3.16 Å) and one longer (3.25 Å) Ce–Se bond lengths. There are two shorter (2.33 Å) and one longer (2.42 Å) Ce–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four equivalent CrSe4O2 octahedra and edges with two equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.57 Å) and four longer (2.60 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to four equivalent Se2- and two equivalent O2- atoms to form distorted CrSe4O2 octahedra that share corners with four equivalent CrSe6 octahedra and edges with two equivalent CrSe4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cr–Se bond lengths are 2.67 Å. Both Cr–O bond lengths are 2.06 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. O2- is bonded to three equivalent Ce3+ and one Cr3+ atom to form a mixture of edge and corner-sharing OCe3Cr tetrahedra.},
doi = {10.17188/1194382},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}