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Title: Materials Data on NbCu3(TeSe)2 by Materials Project

Abstract

NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form NbTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both Nb–Te bond lengths are 2.67 Å. Both Nb–Se bond lengths are 2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.63 Å. Both Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.61 Å. Both Cu–Se bond lengths are 2.48 Å. Te2- is bonded in a 4-coordinate geometry to one Nb5+ and three Cu1+ atoms. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNbCu3 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1220411
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; NbCu3(TeSe)2; Cu-Nb-Se-Te
OSTI Identifier:
1705784
DOI:
https://doi.org/10.17188/1705784

Citation Formats

The Materials Project. Materials Data on NbCu3(TeSe)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705784.
The Materials Project. Materials Data on NbCu3(TeSe)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705784
The Materials Project. 2019. "Materials Data on NbCu3(TeSe)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705784. https://www.osti.gov/servlets/purl/1705784. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1705784,
title = {Materials Data on NbCu3(TeSe)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form NbTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both Nb–Te bond lengths are 2.67 Å. Both Nb–Se bond lengths are 2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.63 Å. Both Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.61 Å. Both Cu–Se bond lengths are 2.48 Å. Te2- is bonded in a 4-coordinate geometry to one Nb5+ and three Cu1+ atoms. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNbCu3 tetrahedra.},
doi = {10.17188/1705784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}