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Title: Materials Data on KCe2CuSe6 by Materials Project

Abstract

KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and onemore » Se2- atom.« less

Publication Date:
Other Number(s):
mp-669330
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; KCe2CuSe6; Ce-Cu-K-Se
OSTI Identifier:
1281575
DOI:
10.17188/1281575

Citation Formats

The Materials Project. Materials Data on KCe2CuSe6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281575.
The Materials Project. Materials Data on KCe2CuSe6 by Materials Project. United States. doi:10.17188/1281575.
The Materials Project. 2020. "Materials Data on KCe2CuSe6 by Materials Project". United States. doi:10.17188/1281575. https://www.osti.gov/servlets/purl/1281575. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281575,
title = {Materials Data on KCe2CuSe6 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and one Se2- atom.},
doi = {10.17188/1281575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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