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Title: Materials Data on NaCeCuTe4 by Materials Project

Abstract

NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.31 Å) and four longer (3.60 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are a spread of Ce–Te bond distances ranging from 3.30–3.35 Å. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1210305
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; NaCeCuTe4; Ce-Cu-Na-Te
OSTI Identifier:
1654782
DOI:
https://doi.org/10.17188/1654782

Citation Formats

The Materials Project. Materials Data on NaCeCuTe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654782.
The Materials Project. Materials Data on NaCeCuTe4 by Materials Project. United States. doi:https://doi.org/10.17188/1654782
The Materials Project. 2020. "Materials Data on NaCeCuTe4 by Materials Project". United States. doi:https://doi.org/10.17188/1654782. https://www.osti.gov/servlets/purl/1654782. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654782,
title = {Materials Data on NaCeCuTe4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.31 Å) and four longer (3.60 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are a spread of Ce–Te bond distances ranging from 3.30–3.35 Å. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.},
doi = {10.17188/1654782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}