Materials Data on NbNiP2 by Materials Project
NbNiP2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to seven P3- atoms to form distorted NbP7 pentagonal bipyramids that share corners with four equivalent NbP7 pentagonal bipyramids, corners with ten equivalent NiP5 trigonal bipyramids, edges with four equivalent NbP7 pentagonal bipyramids, edges with two equivalent NiP5 trigonal bipyramids, faces with two equivalent NbP7 pentagonal bipyramids, and a faceface with one NiP5 trigonal bipyramid. There are a spread of Nb–P bond distances ranging from 2.53–2.69 Å. Ni1+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with ten equivalent NbP7 pentagonal bipyramids, edges with two equivalent NbP7 pentagonal bipyramids, edges with four equivalent NiP5 trigonal bipyramids, and a faceface with one NbP7 pentagonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.27–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Nb5+ and three equivalent Ni1+ atoms. In the second P3- site, P3- is bonded to four equivalent Nb5+ and two equivalent Ni1+ atoms to form a mixture of distorted face, edge, and corner-sharing PNb4Ni2 pentagonal pyramids.
- 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:
- 1196139
- Report Number(s):
- mp-20948
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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