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Title: Materials Data on PrMg12 by Materials Project

Abstract

PrMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.16 Å. Both Mg–Pr bond lengths are 3.94 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. Both Mg–Pr bond lengths are 3.66 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. The Mg–Mg bond length is 3.06 Å. The Mg–Pr bond length is 3.65 Å. Pr is bonded in a 12-coordinate geometry to twenty Mg atoms.

Authors:
Publication Date:
Other Number(s):
mp-30776
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; PrMg12; Mg-Pr
OSTI Identifier:
1205137
DOI:
https://doi.org/10.17188/1205137

Citation Formats

The Materials Project. Materials Data on PrMg12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205137.
The Materials Project. Materials Data on PrMg12 by Materials Project. United States. doi:https://doi.org/10.17188/1205137
The Materials Project. 2020. "Materials Data on PrMg12 by Materials Project". United States. doi:https://doi.org/10.17188/1205137. https://www.osti.gov/servlets/purl/1205137. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1205137,
title = {Materials Data on PrMg12 by Materials Project},
author = {The Materials Project},
abstractNote = {PrMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.16 Å. Both Mg–Pr bond lengths are 3.94 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. Both Mg–Pr bond lengths are 3.66 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. The Mg–Mg bond length is 3.06 Å. The Mg–Pr bond length is 3.65 Å. Pr is bonded in a 12-coordinate geometry to twenty Mg atoms.},
doi = {10.17188/1205137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}