U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zn3(PO6)2 by Materials Project
Abstract
Zn3(PO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn3(PO5)2 framework. In the Zn3(PO5)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1179030
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Zn3(PO6)2; O-P-Zn
- OSTI Identifier:
- 1676981
- DOI:
- https://doi.org/10.17188/1676981
Citation Formats
The Materials Project. Materials Data on Zn3(PO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676981.
The Materials Project. Materials Data on Zn3(PO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676981
The Materials Project. 2020.
"Materials Data on Zn3(PO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676981. https://www.osti.gov/servlets/purl/1676981. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1676981,
title = {Materials Data on Zn3(PO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3(PO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn3(PO5)2 framework. In the Zn3(PO5)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.},
doi = {10.17188/1676981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}