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Title: Materials Data on Zr2P3H4NO12 by Materials Project

Abstract

NH4Zr2(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of six ammonium molecules and one Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2-more » site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-39770
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; Zr2P3H4NO12; H-N-O-P-Zr
OSTI Identifier:
1207696
DOI:
10.17188/1207696

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2P3H4NO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207696.
Persson, Kristin, & Project, Materials. Materials Data on Zr2P3H4NO12 by Materials Project. United States. doi:10.17188/1207696.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2P3H4NO12 by Materials Project". United States. doi:10.17188/1207696. https://www.osti.gov/servlets/purl/1207696. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207696,
title = {Materials Data on Zr2P3H4NO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH4Zr2(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional and consists of six ammonium molecules and one Zr2(PO4)3 framework. In the Zr2(PO4)3 framework, there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1207696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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