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

Abstract

Zr(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent P3- atoms to form ZrP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent ZrP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Zr–P bond lengths are 2.70 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ZrP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ZrP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.30 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Zr4+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing PZr3Cu4 pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-8219
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(CuP)2; Cu-P-Zr
OSTI Identifier:
1307973
DOI:
https://doi.org/10.17188/1307973

Citation Formats

The Materials Project. Materials Data on Zr(CuP)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307973.
The Materials Project. Materials Data on Zr(CuP)2 by Materials Project. United States. doi:https://doi.org/10.17188/1307973
The Materials Project. 2020. "Materials Data on Zr(CuP)2 by Materials Project". United States. doi:https://doi.org/10.17188/1307973. https://www.osti.gov/servlets/purl/1307973. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1307973,
title = {Materials Data on Zr(CuP)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent P3- atoms to form ZrP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent ZrP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Zr–P bond lengths are 2.70 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ZrP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ZrP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are three shorter (2.30 Å) and one longer (2.40 Å) Cu–P bond lengths. P3- is bonded to three equivalent Zr4+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing PZr3Cu4 pentagonal bipyramids.},
doi = {10.17188/1307973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}