Materials Data on Ba(ZnAs)2 by Materials Project
Abstract
BaZn2As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.63 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.56–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.53–2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Zn2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-7427
- 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(ZnAs)2; As-Ba-Zn
- OSTI Identifier:
- 1287965
- DOI:
- https://doi.org/10.17188/1287965
Citation Formats
The Materials Project. Materials Data on Ba(ZnAs)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287965.
The Materials Project. Materials Data on Ba(ZnAs)2 by Materials Project. United States. doi:https://doi.org/10.17188/1287965
The Materials Project. 2020.
"Materials Data on Ba(ZnAs)2 by Materials Project". United States. doi:https://doi.org/10.17188/1287965. https://www.osti.gov/servlets/purl/1287965. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1287965,
title = {Materials Data on Ba(ZnAs)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZn2As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.63 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.56–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.53–2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Zn2+ atoms.},
doi = {10.17188/1287965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}