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Title: 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7427
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; Ba(ZnAs)2; As-Ba-Zn
OSTI Identifier:
1287965
DOI:
10.17188/1287965

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(ZnAs)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287965.
Persson, Kristin, & Project, Materials. Materials Data on Ba(ZnAs)2 by Materials Project. United States. doi:10.17188/1287965.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(ZnAs)2 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {7}
}

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