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Title: Materials Data on Nb2CuTe4 by Materials Project

Abstract

Nb2CuTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with three equivalent CuTe4 tetrahedra, edges with six NbTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.78–3.00 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.75–2.96 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine NbTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, and a faceface with one NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–Te bond distances ranging from 2.58–2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to threemore » Nb+3.50+ atoms. In the third Te2- site, Te2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted corner-sharing TeNb3Cu tetrahedra. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-1220695
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; Nb2CuTe4; Cu-Nb-Te
OSTI Identifier:
1753886
DOI:
https://doi.org/10.17188/1753886

Citation Formats

The Materials Project. Materials Data on Nb2CuTe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753886.
The Materials Project. Materials Data on Nb2CuTe4 by Materials Project. United States. doi:https://doi.org/10.17188/1753886
The Materials Project. 2020. "Materials Data on Nb2CuTe4 by Materials Project". United States. doi:https://doi.org/10.17188/1753886. https://www.osti.gov/servlets/purl/1753886. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1753886,
title = {Materials Data on Nb2CuTe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2CuTe4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with three equivalent CuTe4 tetrahedra, edges with six NbTe6 octahedra, and a faceface with one CuTe4 tetrahedra. There are a spread of Nb–Te bond distances ranging from 2.78–3.00 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with six equivalent CuTe4 tetrahedra and edges with six NbTe6 octahedra. There are a spread of Nb–Te bond distances ranging from 2.75–2.96 Å. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with nine NbTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, and a faceface with one NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Cu–Te bond distances ranging from 2.58–2.62 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Nb+3.50+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Nb+3.50+ atoms. In the third Te2- site, Te2- is bonded to three Nb+3.50+ and one Cu1+ atom to form distorted corner-sharing TeNb3Cu tetrahedra. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb+3.50+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1753886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}