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Title: Materials Data on SmZnCuP2 by Materials Project

Abstract

CuZnSmP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.96 Å) Sm–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are three shorter (2.43 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are one shorter (2.43 Å) and three longer (2.45 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3-more » site, P3- is bonded to three equivalent Sm3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PSm3Zn3Cu pentagonal bipyramids that share corners with three equivalent PSm3ZnCu3 pentagonal bipyramids and edges with twelve PSm3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Sm3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PSm3ZnCu3 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1218991
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; SmZnCuP2; Cu-P-Sm-Zn
OSTI Identifier:
1729503
DOI:
https://doi.org/10.17188/1729503

Citation Formats

The Materials Project. Materials Data on SmZnCuP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729503.
The Materials Project. Materials Data on SmZnCuP2 by Materials Project. United States. doi:https://doi.org/10.17188/1729503
The Materials Project. 2020. "Materials Data on SmZnCuP2 by Materials Project". United States. doi:https://doi.org/10.17188/1729503. https://www.osti.gov/servlets/purl/1729503. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729503,
title = {Materials Data on SmZnCuP2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuZnSmP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.84 Å) and three longer (2.96 Å) Sm–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are three shorter (2.43 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are one shorter (2.43 Å) and three longer (2.45 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Sm3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PSm3Zn3Cu pentagonal bipyramids that share corners with three equivalent PSm3ZnCu3 pentagonal bipyramids and edges with twelve PSm3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Sm3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PSm3ZnCu3 pentagonal bipyramids.},
doi = {10.17188/1729503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}