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Title: Materials Data on Zr(PO5)2 by Materials Project

Abstract

Zr(PO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Zr(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent P sites. In the first P site, 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 7–34°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear 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.more » In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.« less

Publication Date:
Other Number(s):
mp-1178611
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; Zr(PO5)2; O-P-Zr
OSTI Identifier:
1677293
DOI:
https://doi.org/10.17188/1677293

Citation Formats

The Materials Project. Materials Data on Zr(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677293.
The Materials Project. Materials Data on Zr(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677293
The Materials Project. 2020. "Materials Data on Zr(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677293. https://www.osti.gov/servlets/purl/1677293. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1677293,
title = {Materials Data on Zr(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(PO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two oxygen molecules and one Zr(PO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(PO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent P sites. In the first P site, 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 7–34°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear 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. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1677293},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}