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Title: Materials Data on Zn3(AsO3)2 by Materials Project

Abstract

Zn3(AsO3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (2.01 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site,more » O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom.« less

Publication Date:
Other Number(s):
mp-27580
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; Zn3(AsO3)2; As-O-Zn
OSTI Identifier:
1201796
DOI:
https://doi.org/10.17188/1201796

Citation Formats

The Materials Project. Materials Data on Zn3(AsO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201796.
The Materials Project. Materials Data on Zn3(AsO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1201796
The Materials Project. 2020. "Materials Data on Zn3(AsO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1201796. https://www.osti.gov/servlets/purl/1201796. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1201796,
title = {Materials Data on Zn3(AsO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3(AsO3)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (2.01 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one As3+ atom.},
doi = {10.17188/1201796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}