U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaMnSnS4 by Materials Project
Abstract
BaMnSnS4 crystallizes in the orthorhombic Fdd2 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 3.29–3.33 Å. In the second 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 3.30–3.32 Å. 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 (3.32 Å) Ba–S bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.46 Å. There are two inequivalentmore »
- Publication Date:
- Other Number(s):
- mp-540651
- 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-Mn-S-Sn; BaMnSnS4; crystal structure
- OSTI Identifier:
- 1264501
- DOI:
- https://doi.org/10.17188/1264501
Citation Formats
Materials Data on BaMnSnS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264501.
Materials Data on BaMnSnS4 by Materials Project. United States. doi:https://doi.org/10.17188/1264501
2020.
"Materials Data on BaMnSnS4 by Materials Project". United States. doi:https://doi.org/10.17188/1264501. https://www.osti.gov/servlets/purl/1264501. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1264501,
title = {Materials Data on BaMnSnS4 by Materials Project},
abstractNote = {BaMnSnS4 crystallizes in the orthorhombic Fdd2 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 3.29–3.33 Å. In the second 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 3.30–3.32 Å. 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 (3.32 Å) Ba–S bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.45 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.46 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and an edgeedge with one MnS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.44 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and an edgeedge with one MnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Mn2+, and one Sn4+ atom.},
doi = {10.17188/1264501},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}