U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205765
- 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; 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}
}