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Title: Materials Data on Ba3(LiAs)4 by Materials Project

Abstract

Ba3(LiAs)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with ten equivalent LiAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.82 Å) and one longer (2.97 Å) Li–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As+2.50- atoms. There are four shorter (3.40 Å) and two longer (3.42 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As+2.50- atoms to form BaAs6 octahedra that share corners with four equivalent LiAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, and edges with eight equivalent LiAs4 tetrahedra. There are four shorter (3.35 Å) and two longer (3.37 Å) Ba–As bond lengths. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 9-coordinate geometry to two equivalent Li1+, six Ba2+, and one As+2.50- atom. The As–As bond length is 2.52 Å. In the second As+2.50- site, As+2.50- ismore » bonded in a 6-coordinate geometry to six equivalent Li1+ and three Ba2+ atoms.« less

Publication Date:
Other Number(s):
mp-15753
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; Ba3(LiAs)4; As-Ba-Li
OSTI Identifier:
1191359
DOI:
10.17188/1191359

Citation Formats

The Materials Project. Materials Data on Ba3(LiAs)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191359.
The Materials Project. Materials Data on Ba3(LiAs)4 by Materials Project. United States. doi:10.17188/1191359.
The Materials Project. 2020. "Materials Data on Ba3(LiAs)4 by Materials Project". United States. doi:10.17188/1191359. https://www.osti.gov/servlets/purl/1191359. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1191359,
title = {Materials Data on Ba3(LiAs)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(LiAs)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four As+2.50- atoms to form LiAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra, corners with ten equivalent LiAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.82 Å) and one longer (2.97 Å) Li–As bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six As+2.50- atoms. There are four shorter (3.40 Å) and two longer (3.42 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As+2.50- atoms to form BaAs6 octahedra that share corners with four equivalent LiAs4 tetrahedra, edges with two equivalent BaAs6 octahedra, and edges with eight equivalent LiAs4 tetrahedra. There are four shorter (3.35 Å) and two longer (3.37 Å) Ba–As bond lengths. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 9-coordinate geometry to two equivalent Li1+, six Ba2+, and one As+2.50- atom. The As–As bond length is 2.52 Å. In the second As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to six equivalent Li1+ and three Ba2+ atoms.},
doi = {10.17188/1191359},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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