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Title: Materials Data on Zr2(PO4)3 by Materials Project

Abstract

Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

Publication Date:
Other Number(s):
mp-774561
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; Zr2(PO4)3; O-P-Zr
OSTI Identifier:
1302627
DOI:
https://doi.org/10.17188/1302627

Citation Formats

The Materials Project. Materials Data on Zr2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302627.
The Materials Project. Materials Data on Zr2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1302627
The Materials Project. 2020. "Materials Data on Zr2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1302627. https://www.osti.gov/servlets/purl/1302627. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1302627,
title = {Materials Data on Zr2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.},
doi = {10.17188/1302627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}