Materials Data on ZnPNO4 by Materials Project
Abstract
(ZnPO4)2N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of eight ammonia molecules and one ZnPO4 framework. In the ZnPO4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.95 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.95 Å) Zn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1198261
- 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; ZnPNO4; N-O-P-Zn
- OSTI Identifier:
- 1694882
- DOI:
- https://doi.org/10.17188/1694882
Citation Formats
The Materials Project. Materials Data on ZnPNO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1694882.
The Materials Project. Materials Data on ZnPNO4 by Materials Project. United States. doi:https://doi.org/10.17188/1694882
The Materials Project. 2020.
"Materials Data on ZnPNO4 by Materials Project". United States. doi:https://doi.org/10.17188/1694882. https://www.osti.gov/servlets/purl/1694882. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1694882,
title = {Materials Data on ZnPNO4 by Materials Project},
author = {The Materials Project},
abstractNote = {(ZnPO4)2N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of eight ammonia molecules and one ZnPO4 framework. In the ZnPO4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.95 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.93 Å) and three longer (1.95 Å) Zn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom.},
doi = {10.17188/1694882},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}