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Title: Materials Data on Ba(CuSb)2 by Materials Project

Abstract

BaCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.53 Å) and four longer (3.68 Å) Ba–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Cu2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1080702
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; Ba(CuSb)2; Ba-Cu-Sb
OSTI Identifier:
1751801
DOI:
https://doi.org/10.17188/1751801

Citation Formats

The Materials Project. Materials Data on Ba(CuSb)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751801.
The Materials Project. Materials Data on Ba(CuSb)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751801
The Materials Project. 2020. "Materials Data on Ba(CuSb)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751801. https://www.osti.gov/servlets/purl/1751801. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751801,
title = {Materials Data on Ba(CuSb)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.53 Å) and four longer (3.68 Å) Ba–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Cu2+ atoms.},
doi = {10.17188/1751801},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}