U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(InS2)2 by Materials Project
Abstract
BaIn2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three 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 3.29–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.34 Å) Ba–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-21943
- 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; Ba(InS2)2; Ba-In-S
- OSTI Identifier:
- 1197258
- DOI:
- https://doi.org/10.17188/1197258
Citation Formats
The Materials Project. Materials Data on Ba(InS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1197258.
The Materials Project. Materials Data on Ba(InS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1197258
The Materials Project. 2020.
"Materials Data on Ba(InS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1197258. https://www.osti.gov/servlets/purl/1197258. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1197258,
title = {Materials Data on Ba(InS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaIn2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three 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 3.29–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.31 Å) and four longer (3.34 Å) Ba–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SBa2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent In3+ atoms.},
doi = {10.17188/1197258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}