Materials Data on ZnP4 by Materials Project
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1190737
- Report Number(s):
- mp-14587
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; ZnP4; P-Zn
Citation Formats
The Materials Project. Materials Data on ZnP4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1190737.
The Materials Project. Materials Data on ZnP4 by Materials Project. United States. https://doi.org/10.17188/1190737
The Materials Project. 2020.
"Materials Data on ZnP4 by Materials Project". United States. https://doi.org/10.17188/1190737. https://www.osti.gov/servlets/purl/1190737.
@article{osti_1190737,
title = {Materials Data on ZnP4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1190737},
url = {https://www.osti.gov/biblio/1190737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}