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Title: Materials Data on ZnAs2 by Materials Project

Abstract

ZnAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.54 Å. There are four inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. Both As–As bond lengths are 2.49 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.46 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.45 Å. Inmore » the fourth As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-7262
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; ZnAs2; As-Zn
OSTI Identifier:
1287626
DOI:
10.17188/1287626

Citation Formats

The Materials Project. Materials Data on ZnAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287626.
The Materials Project. Materials Data on ZnAs2 by Materials Project. United States. doi:10.17188/1287626.
The Materials Project. 2020. "Materials Data on ZnAs2 by Materials Project". United States. doi:10.17188/1287626. https://www.osti.gov/servlets/purl/1287626. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1287626,
title = {Materials Data on ZnAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.45–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four As1- atoms to form ZnAs4 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.49–2.54 Å. There are four inequivalent As1- sites. In the first As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra. Both As–As bond lengths are 2.49 Å. In the second As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.46 Å. In the third As1- site, As1- is bonded in a 4-coordinate geometry to two Zn2+ and two As1- atoms. The As–As bond length is 2.45 Å. In the fourth As1- site, As1- is bonded to two equivalent Zn2+ and two As1- atoms to form distorted AsZn2As2 tetrahedra that share corners with four ZnAs4 tetrahedra and corners with four AsZn2As2 tetrahedra.},
doi = {10.17188/1287626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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