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Title: Materials Data on Zr2(CuSb)3 by Materials Project

Abstract

Zr2(CuSb)3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr2(CuSb)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.09 Å) and four longer (3.20 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Zr–Sb bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and two equivalent Sb3- atoms to form a mixture of corner and edge-sharing CuCu2Sb2 tetrahedra. Both Cu–Cu bond lengths are 2.48 Å. Both Cu–Sb bond lengths are 2.64 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Zr3+ and four equivalent Cu1+ atoms.

Publication Date:
Other Number(s):
mp-1215759
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; Zr2(CuSb)3; Cu-Sb-Zr
OSTI Identifier:
1677928
DOI:
https://doi.org/10.17188/1677928

Citation Formats

The Materials Project. Materials Data on Zr2(CuSb)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677928.
The Materials Project. Materials Data on Zr2(CuSb)3 by Materials Project. United States. doi:https://doi.org/10.17188/1677928
The Materials Project. 2020. "Materials Data on Zr2(CuSb)3 by Materials Project". United States. doi:https://doi.org/10.17188/1677928. https://www.osti.gov/servlets/purl/1677928. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677928,
title = {Materials Data on Zr2(CuSb)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2(CuSb)3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr2(CuSb)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.09 Å) and four longer (3.20 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Zr–Sb bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and two equivalent Sb3- atoms to form a mixture of corner and edge-sharing CuCu2Sb2 tetrahedra. Both Cu–Cu bond lengths are 2.48 Å. Both Cu–Sb bond lengths are 2.64 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Zr3+ and four equivalent Cu1+ atoms.},
doi = {10.17188/1677928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}