U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrP2N3O8F by Materials Project
Abstract
(ZrP2N2O8F)2N2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four ammonia molecules and one ZrP2N2O8F sheet oriented in the (2, 0, -1) direction. In the ZrP2N2O8F sheet, Zr4+ is bonded to five O2- and one F1- atom to form ZrO5F octahedra that share corners with three equivalent PO4 tetrahedra and corners with two equivalent PO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. The Zr–F bond length is 1.96 Å. 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 three equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There is three shorter (1.51 Å) and one longer (1.82 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 trigonal pyramids that share corners with two equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.47–1.98 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1193031
- 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; ZrP2N3O8F; F-N-O-P-Zr
- OSTI Identifier:
- 1686947
- DOI:
- https://doi.org/10.17188/1686947
Citation Formats
The Materials Project. Materials Data on ZrP2N3O8F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1686947.
The Materials Project. Materials Data on ZrP2N3O8F by Materials Project. United States. doi:https://doi.org/10.17188/1686947
The Materials Project. 2020.
"Materials Data on ZrP2N3O8F by Materials Project". United States. doi:https://doi.org/10.17188/1686947. https://www.osti.gov/servlets/purl/1686947. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686947,
title = {Materials Data on ZrP2N3O8F by Materials Project},
author = {The Materials Project},
abstractNote = {(ZrP2N2O8F)2N2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of four ammonia molecules and one ZrP2N2O8F sheet oriented in the (2, 0, -1) direction. In the ZrP2N2O8F sheet, Zr4+ is bonded to five O2- and one F1- atom to form ZrO5F octahedra that share corners with three equivalent PO4 tetrahedra and corners with two equivalent PO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. The Zr–F bond length is 1.96 Å. 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 three equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There is three shorter (1.51 Å) and one longer (1.82 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 trigonal pyramids that share corners with two equivalent ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.47–1.98 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.21 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. F1- is bonded in a single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1686947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}