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Title: Materials Data on BaZnSb2 by Materials Project

Abstract

BaZnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. Zn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.80 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinatemore » geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms.« less

Publication Date:
Other Number(s):
mp-1205765
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; BaZnSb2; Ba-Sb-Zn
OSTI Identifier:
1655694
DOI:
https://doi.org/10.17188/1655694

Citation Formats

The Materials Project. Materials Data on BaZnSb2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655694.
The Materials Project. Materials Data on BaZnSb2 by Materials Project. United States. doi:https://doi.org/10.17188/1655694
The Materials Project. 2020. "Materials Data on BaZnSb2 by Materials Project". United States. doi:https://doi.org/10.17188/1655694. https://www.osti.gov/servlets/purl/1655694. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655694,
title = {Materials Data on BaZnSb2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. Zn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.80 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms.},
doi = {10.17188/1655694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}