U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SmNiB4 by Materials Project
Abstract
SmNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.83 Å) and eight longer (2.88 Å) Sm–B bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.90 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.10 Å) and four longer (2.22 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length.
- Publication Date:
- Other Number(s):
- mp-979948
- 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; B-Ni-Sm; SmNiB4; crystal structure
- OSTI Identifier:
- 1316181
- DOI:
- https://doi.org/10.17188/1316181
Citation Formats
Materials Data on SmNiB4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1316181.
Materials Data on SmNiB4 by Materials Project. United States. doi:https://doi.org/10.17188/1316181
2020.
"Materials Data on SmNiB4 by Materials Project". United States. doi:https://doi.org/10.17188/1316181. https://www.osti.gov/servlets/purl/1316181. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1316181,
title = {Materials Data on SmNiB4 by Materials Project},
abstractNote = {SmNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.83 Å) and eight longer (2.88 Å) Sm–B bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Sm–B bond distances ranging from 2.81–2.90 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.10 Å) and four longer (2.22 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Sm3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.71 Å) and one longer (1.77 Å) B–B bond length.},
doi = {10.17188/1316181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}