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Title: Materials Data on TaVCu by Materials Project

Abstract

TaVCu crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, six equivalent V, and six equivalent Cu atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Ta–Ta bond lengths. There are two shorter (2.93 Å) and four longer (2.95 Å) Ta–V bond lengths. There are four shorter (2.84 Å) and two longer (3.01 Å) Ta–Cu bond lengths. V is bonded to six equivalent Ta, two equivalent V, and four equivalent Cu atoms to form distorted VTa6V2Cu4 cuboctahedra that share corners with eight equivalent CuTa6V4Cu2 cuboctahedra, corners with ten equivalent VTa6V2Cu4 cuboctahedra, edges with six equivalent VTa6V2Cu4 cuboctahedra, faces with six equivalent VTa6V2Cu4 cuboctahedra, and faces with twelve equivalent CuTa6V4Cu2 cuboctahedra. Both V–V bond lengths are 2.40 Å. All V–Cu bond lengths are 2.51 Å. Cu is bonded to six equivalent Ta, four equivalent V, and two equivalent Cu atoms to form CuTa6V4Cu2 cuboctahedra that share corners with eight equivalent VTa6V2Cu4 cuboctahedra, corners with ten equivalent CuTa6V4Cu2 cuboctahedra, edges with six equivalent CuTa6V4Cu2 cuboctahedra, faces with six equivalent CuTa6V4Cu2 cuboctahedra, and faces with twelve equivalent VTa6V2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.

Authors:
Publication Date:
Other Number(s):
mp-1217827
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; TaVCu; Cu-Ta-V
OSTI Identifier:
1705761
DOI:
https://doi.org/10.17188/1705761

Citation Formats

The Materials Project. Materials Data on TaVCu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705761.
The Materials Project. Materials Data on TaVCu by Materials Project. United States. doi:https://doi.org/10.17188/1705761
The Materials Project. 2020. "Materials Data on TaVCu by Materials Project". United States. doi:https://doi.org/10.17188/1705761. https://www.osti.gov/servlets/purl/1705761. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705761,
title = {Materials Data on TaVCu by Materials Project},
author = {The Materials Project},
abstractNote = {TaVCu crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, six equivalent V, and six equivalent Cu atoms. There are two shorter (3.04 Å) and two longer (3.07 Å) Ta–Ta bond lengths. There are two shorter (2.93 Å) and four longer (2.95 Å) Ta–V bond lengths. There are four shorter (2.84 Å) and two longer (3.01 Å) Ta–Cu bond lengths. V is bonded to six equivalent Ta, two equivalent V, and four equivalent Cu atoms to form distorted VTa6V2Cu4 cuboctahedra that share corners with eight equivalent CuTa6V4Cu2 cuboctahedra, corners with ten equivalent VTa6V2Cu4 cuboctahedra, edges with six equivalent VTa6V2Cu4 cuboctahedra, faces with six equivalent VTa6V2Cu4 cuboctahedra, and faces with twelve equivalent CuTa6V4Cu2 cuboctahedra. Both V–V bond lengths are 2.40 Å. All V–Cu bond lengths are 2.51 Å. Cu is bonded to six equivalent Ta, four equivalent V, and two equivalent Cu atoms to form CuTa6V4Cu2 cuboctahedra that share corners with eight equivalent VTa6V2Cu4 cuboctahedra, corners with ten equivalent CuTa6V4Cu2 cuboctahedra, edges with six equivalent CuTa6V4Cu2 cuboctahedra, faces with six equivalent CuTa6V4Cu2 cuboctahedra, and faces with twelve equivalent VTa6V2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.53 Å.},
doi = {10.17188/1705761},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}