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Title: Materials Data on Ba(LaS2)2 by Materials Project

Abstract

Ba(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.26 Å) Ba–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent La3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33615
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; Ba(LaS2)2; Ba-La-S
OSTI Identifier:
1206616
DOI:
10.17188/1206616

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba(LaS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206616.
Persson, Kristin, & Project, Materials. Materials Data on Ba(LaS2)2 by Materials Project. United States. doi:10.17188/1206616.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba(LaS2)2 by Materials Project". United States. doi:10.17188/1206616. https://www.osti.gov/servlets/purl/1206616. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206616,
title = {Materials Data on Ba(LaS2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.26 Å) Ba–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent La3+ atoms.},
doi = {10.17188/1206616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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