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Title: Materials Data on LiCaAs by Materials Project

Abstract

LiCaAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.77 Å. Ca2+ is bonded to five equivalent As3- atoms to form distorted CaAs5 square pyramids that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.11 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-1095289
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; LiCaAs; As-Ca-Li
OSTI Identifier:
1728819
DOI:
https://doi.org/10.17188/1728819

Citation Formats

The Materials Project. Materials Data on LiCaAs by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728819.
The Materials Project. Materials Data on LiCaAs by Materials Project. United States. doi:https://doi.org/10.17188/1728819
The Materials Project. 2020. "Materials Data on LiCaAs by Materials Project". United States. doi:https://doi.org/10.17188/1728819. https://www.osti.gov/servlets/purl/1728819. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728819,
title = {Materials Data on LiCaAs by Materials Project},
author = {The Materials Project},
abstractNote = {LiCaAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.77 Å. Ca2+ is bonded to five equivalent As3- atoms to form distorted CaAs5 square pyramids that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.11 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.},
doi = {10.17188/1728819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}