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Title: Materials Data on Li3AsO4 by Materials Project

Abstract

Li3AsO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atommore » to form a mixture of edge and corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.« less

Publication Date:
Other Number(s):
mp-1222598
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; Li3AsO4; As-Li-O
OSTI Identifier:
1726927
DOI:
https://doi.org/10.17188/1726927

Citation Formats

The Materials Project. Materials Data on Li3AsO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726927.
The Materials Project. Materials Data on Li3AsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1726927
The Materials Project. 2020. "Materials Data on Li3AsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1726927. https://www.osti.gov/servlets/purl/1726927. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1726927,
title = {Materials Data on Li3AsO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3AsO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form a mixture of edge and corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.},
doi = {10.17188/1726927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}