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Title: Materials Data on LiZnAsH2O5 by Materials Project

Abstract

LiZnAsH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometrymore » to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-774651
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; LiZnAsH2O5; As-H-Li-O-Zn
OSTI Identifier:
1302635
DOI:
https://doi.org/10.17188/1302635

Citation Formats

The Materials Project. Materials Data on LiZnAsH2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302635.
The Materials Project. Materials Data on LiZnAsH2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1302635
The Materials Project. 2020. "Materials Data on LiZnAsH2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1302635. https://www.osti.gov/servlets/purl/1302635. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1302635,
title = {Materials Data on LiZnAsH2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZnAsH2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and corners with three equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom.},
doi = {10.17188/1302635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}