Materials Data on Zr2SbP by Materials Project
Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, face, and corner-sharing ZrSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Zr–Sb bond lengths are 2.97 Å. All Zr–P bond lengths are 2.61 Å. Sb3- is bonded to six equivalent Zr3+ atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent PZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P3- is bonded to six equivalent Zr3+ atoms to form PZr6 octahedra that share corners with six equivalent SbZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1263099
- Report Number(s):
- mp-5137
- Country of Publication:
- United States
- Language:
- English
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