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Title: Materials Data on Zr2P3(NO7)2 by Materials Project

Abstract

Zr2(PO4)3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight nitroxyl molecules and two Zr2(PO4)3 sheets oriented in the (1, 0, 0) direction. In each Zr2(PO4)3 sheet, Zr+3.50+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.95–2.09 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 ZrO5 trigonal bipyramids. There is two shorter (1.54 Å) and two 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 three equivalent ZrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the third O2- site,more » O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr+3.50+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1200001
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; Zr2P3(NO7)2; N-O-P-Zr
OSTI Identifier:
1662948
DOI:
https://doi.org/10.17188/1662948

Citation Formats

The Materials Project. Materials Data on Zr2P3(NO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662948.
The Materials Project. Materials Data on Zr2P3(NO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662948
The Materials Project. 2019. "Materials Data on Zr2P3(NO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662948. https://www.osti.gov/servlets/purl/1662948. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662948,
title = {Materials Data on Zr2P3(NO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2(PO4)3(NO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight nitroxyl molecules and two Zr2(PO4)3 sheets oriented in the (1, 0, 0) direction. In each Zr2(PO4)3 sheet, Zr+3.50+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.95–2.09 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 ZrO5 trigonal bipyramids. There is two shorter (1.54 Å) and two 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 three equivalent ZrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr+3.50+ and one P5+ atom.},
doi = {10.17188/1662948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}