Materials Data on NiP3 by Materials Project
NiP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent P+0.33- atoms to form NiP6 octahedra that share corners with six equivalent NiP6 octahedra and corners with twelve equivalent PNi2P2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–P bond lengths are 2.28 Å. P+0.33- is bonded to two equivalent Ni1+ and two equivalent P+0.33- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent NiP6 octahedra, corners with ten equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.24 Å) and one longer (2.25 Å) P–P bond lengths.
- 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:
- 1199162
- Report Number(s):
- mp-2301
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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