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Title: Materials Data on LaZnCuP2 by Materials Project

Abstract

LaCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) La–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are three shorter (2.44 Å) and one longer (2.50 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are one shorter (2.42 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3-more » site, P3- is bonded to three equivalent La3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PLa3Zn3Cu pentagonal bipyramids that share corners with three equivalent PLa3ZnCu3 pentagonal bipyramids and edges with twelve PLa3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent La3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PLa3ZnCu3 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1222744
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; LaZnCuP2; Cu-La-P-Zn
OSTI Identifier:
1751098
DOI:
https://doi.org/10.17188/1751098

Citation Formats

The Materials Project. Materials Data on LaZnCuP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751098.
The Materials Project. Materials Data on LaZnCuP2 by Materials Project. United States. doi:https://doi.org/10.17188/1751098
The Materials Project. 2020. "Materials Data on LaZnCuP2 by Materials Project". United States. doi:https://doi.org/10.17188/1751098. https://www.osti.gov/servlets/purl/1751098. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751098,
title = {Materials Data on LaZnCuP2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. La3+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) La–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are three shorter (2.44 Å) and one longer (2.50 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent LaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent LaP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are one shorter (2.42 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent La3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PLa3Zn3Cu pentagonal bipyramids that share corners with three equivalent PLa3ZnCu3 pentagonal bipyramids and edges with twelve PLa3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent La3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PLa3ZnCu3 pentagonal bipyramids.},
doi = {10.17188/1751098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}