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

Title: Materials Data on ZrCu(PO6)2 by Materials Project

Abstract

ZrCu(PO6)2 crystallizes in the triclinic P-1 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 a spread of Zr–O bond distances ranging from 2.08–2.11 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.18 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are six 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 single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the fourth O site, O is bonded in a linear geometry tomore » one Zr and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215341
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrCu(PO6)2; Cu-O-P-Zr
OSTI Identifier:
1745846
DOI:
https://doi.org/10.17188/1745846

Citation Formats

The Materials Project. Materials Data on ZrCu(PO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745846.
The Materials Project. Materials Data on ZrCu(PO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1745846
The Materials Project. 2020. "Materials Data on ZrCu(PO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1745846. https://www.osti.gov/servlets/purl/1745846. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1745846,
title = {Materials Data on ZrCu(PO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCu(PO6)2 crystallizes in the triclinic P-1 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 a spread of Zr–O bond distances ranging from 2.08–2.11 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.18 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are six 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 single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.},
doi = {10.17188/1745846},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}