Materials Data on Sm(Ni2P)2 by Materials Project
SmNi4P2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.89–2.94 Å. In the second Sm2+ site, Sm2+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent NiP4 tetrahedra, edges with two equivalent SmP6 octahedra, and edges with four equivalent NiP4 tetrahedra. There are two shorter (2.86 Å) and four longer (2.91 Å) Sm–P bond lengths. There are six inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.27 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) Ni–P bond lengths. In the third Ni1+ site, Ni1+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Ni–P bond lengths are 2.30 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent SmP6 octahedra, corners with three NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Ni–P bond distances ranging from 2.22–2.38 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three NiP4 tetrahedra, edges with two equivalent SmP6 octahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.48 Å. In the sixth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.27 Å) and one longer (2.38 Å) Ni–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Sm2+ and six Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Sm2+ and five Ni1+ 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:
- 1197250
- Report Number(s):
- mp-21916
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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