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Title: Materials Data on Zn2AsO5 by Materials Project

Abstract

Zn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Asmore » atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Zn atoms.« less

Publication Date:
Other Number(s):
mp-1196946
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; Zn2AsO5; As-O-Zn
OSTI Identifier:
1715068
DOI:
https://doi.org/10.17188/1715068

Citation Formats

The Materials Project. Materials Data on Zn2AsO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715068.
The Materials Project. Materials Data on Zn2AsO5 by Materials Project. United States. doi:https://doi.org/10.17188/1715068
The Materials Project. 2020. "Materials Data on Zn2AsO5 by Materials Project". United States. doi:https://doi.org/10.17188/1715068. https://www.osti.gov/servlets/purl/1715068. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715068,
title = {Materials Data on Zn2AsO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn2AsO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zn–O bond distances ranging from 1.97–2.06 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.37 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one As atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to three Zn atoms.},
doi = {10.17188/1715068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}