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Title: Materials Data on Ba4In2Te2S5 by Materials Project

Abstract

Ba4In2Te2S5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five S2- atoms. All Ba–Te bond lengths are 3.97 Å. There are one shorter (3.13 Å) and four longer (3.35 Å) Ba–S bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form distorted edge-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. Both In–S bond lengths are 2.47 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°.

Publication Date:
Other Number(s):
mp-1193666
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; Ba4In2Te2S5; Ba-In-S-Te
OSTI Identifier:
1651495
DOI:
https://doi.org/10.17188/1651495

Citation Formats

The Materials Project. Materials Data on Ba4In2Te2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651495.
The Materials Project. Materials Data on Ba4In2Te2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1651495
The Materials Project. 2020. "Materials Data on Ba4In2Te2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1651495. https://www.osti.gov/servlets/purl/1651495. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1651495,
title = {Materials Data on Ba4In2Te2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4In2Te2S5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five S2- atoms. All Ba–Te bond lengths are 3.97 Å. There are one shorter (3.13 Å) and four longer (3.35 Å) Ba–S bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form distorted edge-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. Both In–S bond lengths are 2.47 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°.},
doi = {10.17188/1651495},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}