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

Title: Materials Data on Pr(ZnP)3 by Materials Project

Abstract

PrZn3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Pr–P bond lengths are 2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.42 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PPr3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second P3- site, P3- is bonded to three equivalent Pr3+ andmore » three equivalent Zn2+ atoms to form distorted PPr3Zn3 octahedra that share corners with three equivalent PPr3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PPr3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-10333
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; Pr(ZnP)3; P-Pr-Zn
OSTI Identifier:
1186965
DOI:
https://doi.org/10.17188/1186965

Citation Formats

The Materials Project. Materials Data on Pr(ZnP)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1186965.
The Materials Project. Materials Data on Pr(ZnP)3 by Materials Project. United States. doi:https://doi.org/10.17188/1186965
The Materials Project. 2020. "Materials Data on Pr(ZnP)3 by Materials Project". United States. doi:https://doi.org/10.17188/1186965. https://www.osti.gov/servlets/purl/1186965. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1186965,
title = {Materials Data on Pr(ZnP)3 by Materials Project},
author = {The Materials Project},
abstractNote = {PrZn3P3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent P3- atoms to form PrP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Pr–P bond lengths are 2.95 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent PrP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent PrP6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.42 Å) and three longer (2.49 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PPr3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the second P3- site, P3- is bonded to three equivalent Pr3+ and three equivalent Zn2+ atoms to form distorted PPr3Zn3 octahedra that share corners with three equivalent PPr3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PPr3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1186965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}