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Title: Materials Data on Cs2LiAsO4 by Materials Project

Abstract

Cs2LiAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.24 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Li1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+,more » and one As5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-14364
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; Cs2LiAsO4; As-Cs-Li-O
OSTI Identifier:
1190633
DOI:
10.17188/1190633

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2LiAsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190633.
Persson, Kristin, & Project, Materials. Materials Data on Cs2LiAsO4 by Materials Project. United States. doi:10.17188/1190633.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2LiAsO4 by Materials Project". United States. doi:10.17188/1190633. https://www.osti.gov/servlets/purl/1190633. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190633,
title = {Materials Data on Cs2LiAsO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2LiAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.24 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AsO4 tetrahedra and an edgeedge with one AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Cs1+, one Li1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+, one Li1+, and one As5+ atom.},
doi = {10.17188/1190633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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