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Title: Materials Data on CsNb(CuTe2)2 by Materials Project

Abstract

CsNb(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.55 Å. Nb5+ is bonded to four Te2- atoms to form NbTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.64–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometrymore » to two equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Nb5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-505321
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; CsNb(CuTe2)2; Cs-Cu-Nb-Te
OSTI Identifier:
1262479
DOI:
https://doi.org/10.17188/1262479

Citation Formats

The Materials Project. Materials Data on CsNb(CuTe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262479.
The Materials Project. Materials Data on CsNb(CuTe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262479
The Materials Project. 2020. "Materials Data on CsNb(CuTe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262479. https://www.osti.gov/servlets/purl/1262479. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1262479,
title = {Materials Data on CsNb(CuTe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNb(CuTe2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.84–4.55 Å. Nb5+ is bonded to four Te2- atoms to form NbTe4 tetrahedra that share edges with four CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.64–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Cu–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Nb5+, and two Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+, one Nb5+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Cu1+ atom.},
doi = {10.17188/1262479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}