U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3SnP3 by Materials Project
Abstract
Ba3SnP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ba–P bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.15–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.19–3.80 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sn3+ atom. In the third P3- site, P3- is bondedmore »
- Publication Date:
- Other Number(s):
- mp-540923
- 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-P-Sn; Ba3SnP3; crystal structure
- OSTI Identifier:
- 1264867
- DOI:
- https://doi.org/10.17188/1264867
Citation Formats
Materials Data on Ba3SnP3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264867.
Materials Data on Ba3SnP3 by Materials Project. United States. doi:https://doi.org/10.17188/1264867
2020.
"Materials Data on Ba3SnP3 by Materials Project". United States. doi:https://doi.org/10.17188/1264867. https://www.osti.gov/servlets/purl/1264867. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1264867,
title = {Materials Data on Ba3SnP3 by Materials Project},
abstractNote = {Ba3SnP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ba–P bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.15–3.89 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.19–3.80 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sn3+ atom. In the third P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids.},
doi = {10.17188/1264867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}