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Title: Materials Data on BaTiS3 by Materials Project

Abstract

BaTiS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent TiS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.41 Å) and six longer (3.53 Å) Ba–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-7073
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaTiS3; Ba-S-Ti
OSTI Identifier:
1286370
DOI:
https://doi.org/10.17188/1286370

Citation Formats

The Materials Project. Materials Data on BaTiS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286370.
The Materials Project. Materials Data on BaTiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1286370
The Materials Project. 2020. "Materials Data on BaTiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1286370. https://www.osti.gov/servlets/purl/1286370. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1286370,
title = {Materials Data on BaTiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTiS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent TiS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are six shorter (3.41 Å) and six longer (3.53 Å) Ba–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TiS6 octahedra. All Ti–S bond lengths are 2.44 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1286370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}