Materials Data on ZnP4 by Materials Project
ZnP4 is Hausmannite-like structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Zn2+ is bonded to six P+0.50- atoms to form ZnP6 octahedra that share corners with four equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–P bond distances ranging from 2.54–2.79 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Zn2+ and two equivalent P+0.50- atoms to form distorted PZn2P2 tetrahedra that share corners with two equivalent ZnP6 octahedra and corners with fourteen PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are one shorter (2.19 Å) and one longer (2.21 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Zn2+ and three P+0.50- atoms to form PZnP3 tetrahedra that share corners with five equivalent ZnP6 octahedra and corners with nine PZn2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–76°. The P–P bond length is 2.26 Å.
- 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:
- 1190737
- Report Number(s):
- mp-14587
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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