U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn3(PO6)2 by Materials Project
Abstract
Zn3(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.16 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry tomore »
- Publication Date:
- Other Number(s):
- mp-1188933
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-P-Zn; Zn3(PO6)2; crystal structure
- OSTI Identifier:
- 1686423
- DOI:
- https://doi.org/10.17188/1686423
Citation Formats
Materials Data on Zn3(PO6)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1686423.
Materials Data on Zn3(PO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1686423
2019.
"Materials Data on Zn3(PO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1686423. https://www.osti.gov/servlets/purl/1686423. Pub date:Fri Jan 11 04:00:00 UTC 2019
@article{osti_1686423,
title = {Materials Data on Zn3(PO6)2 by Materials Project},
abstractNote = {Zn3(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.16 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Zn atom. In the sixth O site, O is bonded in a single-bond geometry to one Zn atom.},
doi = {10.17188/1686423},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 04:00:00 UTC 2019},
month = {Fri Jan 11 04:00:00 UTC 2019}
}