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Title: Materials Data on Zn3As2 by Materials Project

Abstract

Zn3As2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three 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 2.49–2.84 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.89 Å. In the third 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 2.44–2.72 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-15700
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; Zn3As2; As-Zn
OSTI Identifier:
1191330
DOI:
https://doi.org/10.17188/1191330

Citation Formats

The Materials Project. Materials Data on Zn3As2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191330.
The Materials Project. Materials Data on Zn3As2 by Materials Project. United States. doi:https://doi.org/10.17188/1191330
The Materials Project. 2020. "Materials Data on Zn3As2 by Materials Project". United States. doi:https://doi.org/10.17188/1191330. https://www.osti.gov/servlets/purl/1191330. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191330,
title = {Materials Data on Zn3As2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3As2 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three 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 2.49–2.84 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.50–2.89 Å. In the third 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 2.44–2.72 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Zn2+ atoms.},
doi = {10.17188/1191330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}