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Title: Materials Data on ZrP2NO8 by Materials Project

Abstract

ZrP2NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrP2NO8 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.14 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site,more » O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one N3+ atom.« less

Publication Date:
Other Number(s):
mp-1191165
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrP2NO8; N-O-P-Zr
OSTI Identifier:
1666932
DOI:
https://doi.org/10.17188/1666932

Citation Formats

The Materials Project. Materials Data on ZrP2NO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666932.
The Materials Project. Materials Data on ZrP2NO8 by Materials Project. United States. doi:https://doi.org/10.17188/1666932
The Materials Project. 2020. "Materials Data on ZrP2NO8 by Materials Project". United States. doi:https://doi.org/10.17188/1666932. https://www.osti.gov/servlets/purl/1666932. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1666932,
title = {Materials Data on ZrP2NO8 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrP2NO8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrP2NO8 sheet oriented in the (0, 0, 1) direction. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.14 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 four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–26°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. N3+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Zr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one N3+ atom.},
doi = {10.17188/1666932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}