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Title: Materials Data on Ce2Fe(SeO)2 by Materials Project

Abstract

Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.20 Å) and two longer (3.43 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.38 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.15–3.25 Å. There are one shorter (2.33 Å) and two longer (2.37 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.07–3.33 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. There aremore » two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Fe–Se bond lengths. Both Fe–O bond lengths are 1.99 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form distorted corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.55–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ce3+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Ce3+ and four Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ce3+ and three Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra.« less

Publication Date:
Other Number(s):
mp-1227248
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; Ce2Fe(SeO)2; Ce-Fe-O-Se
OSTI Identifier:
1663121
DOI:
https://doi.org/10.17188/1663121

Citation Formats

The Materials Project. Materials Data on Ce2Fe(SeO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663121.
The Materials Project. Materials Data on Ce2Fe(SeO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663121
The Materials Project. 2020. "Materials Data on Ce2Fe(SeO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663121. https://www.osti.gov/servlets/purl/1663121. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1663121,
title = {Materials Data on Ce2Fe(SeO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.20 Å) and two longer (3.43 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.38 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.15–3.25 Å. There are one shorter (2.33 Å) and two longer (2.37 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.07–3.33 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Fe–Se bond lengths. Both Fe–O bond lengths are 1.99 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form distorted corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.55–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ce3+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Ce3+ and four Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ce3+ and three Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra.},
doi = {10.17188/1663121},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}