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Title: Materials Data on PrZnAgP2 by Materials Project

Abstract

PrAgZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) Pr–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.54 Å) and one longer (2.63 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.56 Å) and one longer (2.57 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3-more » site, P3- is bonded to three equivalent Pr3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PPr3Zn3Ag pentagonal bipyramids that share corners with three equivalent PPr3ZnAg3 pentagonal bipyramids and edges with twelve PPr3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Pr3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PPr3ZnAg3 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-1219728
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; PrZnAgP2; Ag-P-Pr-Zn
OSTI Identifier:
1729660
DOI:
https://doi.org/10.17188/1729660

Citation Formats

The Materials Project. Materials Data on PrZnAgP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729660.
The Materials Project. Materials Data on PrZnAgP2 by Materials Project. United States. doi:https://doi.org/10.17188/1729660
The Materials Project. 2020. "Materials Data on PrZnAgP2 by Materials Project". United States. doi:https://doi.org/10.17188/1729660. https://www.osti.gov/servlets/purl/1729660. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1729660,
title = {Materials Data on PrZnAgP2 by Materials Project},
author = {The Materials Project},
abstractNote = {PrAgZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pr3+ is bonded to six P3- atoms to form PrP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent PrP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.91 Å) and three longer (3.04 Å) Pr–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.54 Å) and one longer (2.63 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent PrP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent PrP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.56 Å) and one longer (2.57 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Pr3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PPr3Zn3Ag pentagonal bipyramids that share corners with three equivalent PPr3ZnAg3 pentagonal bipyramids and edges with twelve PPr3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Pr3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PPr3ZnAg3 pentagonal bipyramids.},
doi = {10.17188/1729660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}