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Title: Materials Data on Pr5Mg by Materials Project

Abstract

MgPr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent MgPr12 cuboctahedra, and faces with eight equivalent PrPr9Mg3 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.69 Å) Mg–Pr bond lengths. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the third Pr site, Pr is bonded to three equivalent Mg and nine Pr atoms to form distorted PrPr9Mg3 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent PrPr9Mg3 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with four equivalent PrPr9Mg3 cuboctahedra. All Pr–Pr bond lengths are 3.69 Å. In the fourth Pr site,more » Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1186745
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr5Mg; Mg-Pr
OSTI Identifier:
1705852
DOI:
https://doi.org/10.17188/1705852

Citation Formats

The Materials Project. Materials Data on Pr5Mg by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705852.
The Materials Project. Materials Data on Pr5Mg by Materials Project. United States. doi:https://doi.org/10.17188/1705852
The Materials Project. 2020. "Materials Data on Pr5Mg by Materials Project". United States. doi:https://doi.org/10.17188/1705852. https://www.osti.gov/servlets/purl/1705852. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705852,
title = {Materials Data on Pr5Mg by Materials Project},
author = {The Materials Project},
abstractNote = {MgPr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent MgPr12 cuboctahedra, and faces with eight equivalent PrPr9Mg3 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.69 Å) Mg–Pr bond lengths. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the third Pr site, Pr is bonded to three equivalent Mg and nine Pr atoms to form distorted PrPr9Mg3 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent PrPr9Mg3 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with four equivalent PrPr9Mg3 cuboctahedra. All Pr–Pr bond lengths are 3.69 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å.},
doi = {10.17188/1705852},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}