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Title: Materials Data on LiAs(HO2)2 by Materials Project

Abstract

LiAs(HO2)2 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 two equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one As5+ and two H1+ atoms. In the third O2-more » site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one As5+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-23894
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; LiAs(HO2)2; As-H-Li-O
OSTI Identifier:
1199788
DOI:
https://doi.org/10.17188/1199788

Citation Formats

The Materials Project. Materials Data on LiAs(HO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199788.
The Materials Project. Materials Data on LiAs(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1199788
The Materials Project. 2020. "Materials Data on LiAs(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1199788. https://www.osti.gov/servlets/purl/1199788. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1199788,
title = {Materials Data on LiAs(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiAs(HO2)2 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 two equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one As5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one As5+, and one H1+ atom.},
doi = {10.17188/1199788},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}