U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Sm7Si12BN27 by Materials Project
Abstract
Ba4Sm7BSi12N27 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.96- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N+2.96- atoms. There are six shorter (3.19 Å) and six longer (3.23 Å) Ba–N bond lengths. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.42–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.99 Å. In the third Sm3+ site, Sm3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All Sm–N bond lengths are 2.36 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All B–N bond lengths are 1.47 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.96-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-693655
- 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; Ba4Sm7Si12BN27; B-Ba-N-Si-Sm
- OSTI Identifier:
- 1284654
- DOI:
- https://doi.org/10.17188/1284654
Citation Formats
The Materials Project. Materials Data on Ba4Sm7Si12BN27 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284654.
The Materials Project. Materials Data on Ba4Sm7Si12BN27 by Materials Project. United States. doi:https://doi.org/10.17188/1284654
The Materials Project. 2020.
"Materials Data on Ba4Sm7Si12BN27 by Materials Project". United States. doi:https://doi.org/10.17188/1284654. https://www.osti.gov/servlets/purl/1284654. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284654,
title = {Materials Data on Ba4Sm7Si12BN27 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Sm7BSi12N27 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N+2.96- atoms. There are a spread of Ba–N bond distances ranging from 2.92–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N+2.96- atoms. There are six shorter (3.19 Å) and six longer (3.23 Å) Ba–N bond lengths. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.42–2.77 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight N+2.96- atoms. There are a spread of Sm–N bond distances ranging from 2.31–2.99 Å. In the third Sm3+ site, Sm3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All Sm–N bond lengths are 2.36 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N+2.96- atoms. All B–N bond lengths are 1.47 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the second Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. In the third Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the fourth Si4+ site, Si4+ is bonded to four N+2.96- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are seven inequivalent N+2.96- sites. In the first N+2.96- site, N+2.96- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the second N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sm3+, and two Si4+ atoms. In the third N+2.96- site, N+2.96- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two Ba2+, two Sm3+, and two Si4+ atoms. In the fifth N+2.96- site, N+2.96- is bonded in a distorted bent 150 degrees geometry to one Ba2+, two equivalent Sm3+, and two Si4+ atoms. In the sixth N+2.96- site, N+2.96- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sm3+, and two equivalent Si4+ atoms. In the seventh N+2.96- site, N+2.96- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one B3+ atom.},
doi = {10.17188/1284654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}