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Title: Materials Data on Zn3As2H7O12 by Materials Project

Abstract

Zn3As2H7O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98more » Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zn, one As, and one H 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 bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zn and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.« less

Publication Date:
Other Number(s):
mp-1204024
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; Zn3As2H7O12; As-H-O-Zn
OSTI Identifier:
1663700
DOI:
https://doi.org/10.17188/1663700

Citation Formats

The Materials Project. Materials Data on Zn3As2H7O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663700.
The Materials Project. Materials Data on Zn3As2H7O12 by Materials Project. United States. doi:https://doi.org/10.17188/1663700
The Materials Project. 2019. "Materials Data on Zn3As2H7O12 by Materials Project". United States. doi:https://doi.org/10.17188/1663700. https://www.osti.gov/servlets/purl/1663700. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1663700,
title = {Materials Data on Zn3As2H7O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3As2H7O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.17 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zn, one As, and one H 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 bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zn and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.},
doi = {10.17188/1663700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}