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Title: Materials Data on CeIn3(CuSe2)4 by Materials Project

Abstract

CeIn3(CuSe2)4 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent Se2- atoms to form CeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ce–Se bond lengths are 2.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ ismore » bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.68 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ce3+, two Cu1+, and one In3+ atom to form corner-sharing SeCeInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1229267
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; CeIn3(CuSe2)4; Ce-Cu-In-Se
OSTI Identifier:
1717124
DOI:
https://doi.org/10.17188/1717124

Citation Formats

The Materials Project. Materials Data on CeIn3(CuSe2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717124.
The Materials Project. Materials Data on CeIn3(CuSe2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1717124
The Materials Project. 2020. "Materials Data on CeIn3(CuSe2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1717124. https://www.osti.gov/servlets/purl/1717124. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1717124,
title = {Materials Data on CeIn3(CuSe2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeIn3(CuSe2)4 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent Se2- atoms to form CeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ce–Se bond lengths are 2.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.68 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ce3+, two Cu1+, and one In3+ atom to form corner-sharing SeCeInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.},
doi = {10.17188/1717124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}