skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZrP2O7 by Materials Project

Abstract

ZrP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-5024
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; ZrP2O7; O-P-Zr
OSTI Identifier:
1208577
DOI:
10.17188/1208577

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208577.
Persson, Kristin, & Project, Materials. Materials Data on ZrP2O7 by Materials Project. United States. doi:10.17188/1208577.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrP2O7 by Materials Project". United States. doi:10.17188/1208577. https://www.osti.gov/servlets/purl/1208577. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1208577,
title = {Materials Data on ZrP2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.},
doi = {10.17188/1208577},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: