Materials Data on Sm(Ni2B)6 by Materials Project
Sm(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sm2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.28 Å. There are seven inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.18 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Sm2+ and seven Ni+1.33+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1680141
- Report Number(s):
- mp-1205147
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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