U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaGa4S7 by Materials Project
Abstract
BaGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.36–3.89 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.
- Publication Date:
- Other Number(s):
- mp-4309
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ga-S; BaGa4S7; crystal structure
- OSTI Identifier:
- 1208061
- DOI:
- https://doi.org/10.17188/1208061
Citation Formats
Materials Data on BaGa4S7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1208061.
Materials Data on BaGa4S7 by Materials Project. United States. doi:https://doi.org/10.17188/1208061
2017.
"Materials Data on BaGa4S7 by Materials Project". United States. doi:https://doi.org/10.17188/1208061. https://www.osti.gov/servlets/purl/1208061. Pub date:Wed May 10 04:00:00 UTC 2017
@article{osti_1208061,
title = {Materials Data on BaGa4S7 by Materials Project},
abstractNote = {BaGa4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.36–3.89 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1208061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}