U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm3Ni13B2 by Materials Project
Abstract
Sm3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Sm–Ni bond lengths are 2.90 Å. All Sm–B bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.89–3.31 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSm4Ni8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Sm, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1189146
- 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; Sm3Ni13B2; B-Ni-Sm
- OSTI Identifier:
- 1708210
- DOI:
- https://doi.org/10.17188/1708210
Citation Formats
The Materials Project. Materials Data on Sm3Ni13B2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708210.
The Materials Project. Materials Data on Sm3Ni13B2 by Materials Project. United States. doi:https://doi.org/10.17188/1708210
The Materials Project. 2019.
"Materials Data on Sm3Ni13B2 by Materials Project". United States. doi:https://doi.org/10.17188/1708210. https://www.osti.gov/servlets/purl/1708210. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708210,
title = {Materials Data on Sm3Ni13B2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Sm–Ni bond lengths are 2.90 Å. All Sm–B bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.89–3.31 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sm and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiSm4Ni8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sm and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Sm, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Ni atoms.},
doi = {10.17188/1708210},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}