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Title: Materials Data on Zn2AsO6 by Materials Project

Abstract

(Zn2AsO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn2AsO5 framework. In the Zn2AsO5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fourth Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.84–1.97 Å. There are two inequivalent As sites. In the firstmore » As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one As atom.« less

Publication Date:
Other Number(s):
mp-1197431
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; Zn2AsO6; As-O-Zn
OSTI Identifier:
1728854
DOI:
https://doi.org/10.17188/1728854

Citation Formats

The Materials Project. Materials Data on Zn2AsO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728854.
The Materials Project. Materials Data on Zn2AsO6 by Materials Project. United States. doi:https://doi.org/10.17188/1728854
The Materials Project. 2020. "Materials Data on Zn2AsO6 by Materials Project". United States. doi:https://doi.org/10.17188/1728854. https://www.osti.gov/servlets/purl/1728854. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728854,
title = {Materials Data on Zn2AsO6 by Materials Project},
author = {The Materials Project},
abstractNote = {(Zn2AsO5)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn2AsO5 framework. In the Zn2AsO5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with four AsO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the second Zn site, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zn–O bond distances ranging from 1.91–2.03 Å. In the fourth Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.84–1.97 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one As atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one As atom.},
doi = {10.17188/1728854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}