U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2MnS3 by Materials Project
Abstract
Ba2MnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent MnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent MnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.29 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent MnS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.38–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+more »
- Publication Date:
- Other Number(s):
- mp-18445
- 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; Ba2MnS3; crystal structure
- OSTI Identifier:
- 1193108
- DOI:
- https://doi.org/10.17188/1193108
Citation Formats
Materials Data on Ba2MnS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193108.
Materials Data on Ba2MnS3 by Materials Project. United States. doi:https://doi.org/10.17188/1193108
2020.
"Materials Data on Ba2MnS3 by Materials Project". United States. doi:https://doi.org/10.17188/1193108. https://www.osti.gov/servlets/purl/1193108. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1193108,
title = {Materials Data on Ba2MnS3 by Materials Project},
abstractNote = {Ba2MnS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent MnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent MnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.29 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent MnS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.38–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Mn2+ atom. In the third S2- site, S2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles are 22°.},
doi = {10.17188/1193108},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}