U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SmNiSb3 by Materials Project
Abstract
SmNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.17–3.41 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.32 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.62 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å.more »
- Publication Date:
- Other Number(s):
- mp-568805
- 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; Ni-Sb-Sm; SmNiSb3; crystal structure
- OSTI Identifier:
- 1274706
- DOI:
- https://doi.org/10.17188/1274706
Citation Formats
Materials Data on SmNiSb3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274706.
Materials Data on SmNiSb3 by Materials Project. United States. doi:https://doi.org/10.17188/1274706
2020.
"Materials Data on SmNiSb3 by Materials Project". United States. doi:https://doi.org/10.17188/1274706. https://www.osti.gov/servlets/purl/1274706. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1274706,
title = {Materials Data on SmNiSb3 by Materials Project},
abstractNote = {SmNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.17–3.41 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.16–3.32 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.62 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Sm3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Sm3+ and two Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Sm3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Sm3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.13 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.13 Å.},
doi = {10.17188/1274706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}