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Title: Materials Data on Ba3(TaS4)2 by Materials Project

Abstract

Ba3Ta2S8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.53 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are two shorter (2.42 Å) and four longer (2.47 Å) Ta–S bond lengths. Inmore » the second Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are two shorter (2.42 Å) and four longer (2.47 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.31–2.66 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.31–2.66 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ta5+ atoms.« less

Publication Date:
Other Number(s):
mp-29354
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(TaS4)2; Ba-S-Ta
OSTI Identifier:
1203704
DOI:
https://doi.org/10.17188/1203704

Citation Formats

The Materials Project. Materials Data on Ba3(TaS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203704.
The Materials Project. Materials Data on Ba3(TaS4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203704
The Materials Project. 2020. "Materials Data on Ba3(TaS4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203704. https://www.osti.gov/servlets/purl/1203704. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203704,
title = {Materials Data on Ba3(TaS4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Ta2S8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.53 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.53 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.65 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are two shorter (2.42 Å) and four longer (2.47 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are two shorter (2.42 Å) and four longer (2.47 Å) Ta–S bond lengths. In the third Ta5+ site, Ta5+ is bonded to six S2- atoms to form face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.31–2.66 Å. In the fourth Ta5+ site, Ta5+ is bonded to six S2- atoms to form distorted face-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.31–2.66 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one Ta5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ta5+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ta5+ atoms.},
doi = {10.17188/1203704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}