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Title: Materials Data on Ba2ThS6 by Materials Project

Abstract

Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.83 Å. Th4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are four shorter (2.81 Å) and four longer (2.91 Å) Th–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Th4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.

Publication Date:
Other Number(s):
mp-1189897
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; Ba2ThS6; Ba-S-Th
OSTI Identifier:
1759523
DOI:
https://doi.org/10.17188/1759523

Citation Formats

The Materials Project. Materials Data on Ba2ThS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759523.
The Materials Project. Materials Data on Ba2ThS6 by Materials Project. United States. doi:https://doi.org/10.17188/1759523
The Materials Project. 2020. "Materials Data on Ba2ThS6 by Materials Project". United States. doi:https://doi.org/10.17188/1759523. https://www.osti.gov/servlets/purl/1759523. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759523,
title = {Materials Data on Ba2ThS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.83 Å. Th4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are four shorter (2.81 Å) and four longer (2.91 Å) Th–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Th4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.},
doi = {10.17188/1759523},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}