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Title: Materials Data on Zn2AsHO5 by Materials Project

Abstract

Zn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- 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 four shorter (2.09 Å) and two longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- 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 54–65°. There are a spread of Zn–O bond distances ranging from 2.04–2.06 Å. As5+ is bonded to four O2- 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 57–64°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721702
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; Zn2AsHO5; As-H-O-Zn
OSTI Identifier:
1287402
DOI:
10.17188/1287402

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zn2AsHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287402.
Persson, Kristin, & Project, Materials. Materials Data on Zn2AsHO5 by Materials Project. United States. doi:10.17188/1287402.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zn2AsHO5 by Materials Project". United States. doi:10.17188/1287402. https://www.osti.gov/servlets/purl/1287402. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287402,
title = {Materials Data on Zn2AsHO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zn2AsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- 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 four shorter (2.09 Å) and two longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- 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 54–65°. There are a spread of Zn–O bond distances ranging from 2.04–2.06 Å. As5+ is bonded to four O2- 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 57–64°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one As5+ atom.},
doi = {10.17188/1287402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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