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Title: Materials Data on ZnCuAsHO5 by Materials Project

Abstract

CuZnAsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalentmore » Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one 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 distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-510608
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; ZnCuAsHO5; As-Cu-H-O-Zn
OSTI Identifier:
1263029
DOI:
https://doi.org/10.17188/1263029

Citation Formats

The Materials Project. Materials Data on ZnCuAsHO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263029.
The Materials Project. Materials Data on ZnCuAsHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1263029
The Materials Project. 2020. "Materials Data on ZnCuAsHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1263029. https://www.osti.gov/servlets/purl/1263029. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1263029,
title = {Materials Data on ZnCuAsHO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CuZnAsHO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.49 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent CuO6 octahedra, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one 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 distorted trigonal planar geometry to one Cu2+, one Zn2+, and one As5+ atom.},
doi = {10.17188/1263029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}