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Title: Materials Data on Mg3Pa by Materials Project

Abstract

Mg3Pa is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Pa atoms to form distorted MgMg8Pa4 cuboctahedra that share corners with four equivalent PaMg12 cuboctahedra, corners with fourteen MgMg8Pa4 cuboctahedra, edges with six equivalent PaMg12 cuboctahedra, edges with twelve MgMg8Pa4 cuboctahedra, faces with four equivalent PaMg12 cuboctahedra, and faces with sixteen MgMg8Pa4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. There are two shorter (3.23 Å) and two longer (3.31 Å) Mg–Pa bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Pa atoms to form distorted MgMg8Pa4 cuboctahedra that share corners with four equivalent PaMg12 cuboctahedra, corners with fourteen MgMg8Pa4 cuboctahedra, edges with six equivalent PaMg12 cuboctahedra, edges with twelve equivalent MgMg8Pa4 cuboctahedra, faces with four equivalent PaMg12 cuboctahedra, and faces with sixteen MgMg8Pa4 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.31 Å) Mg–Pa bond lengths. Pa is bonded to twelve Mg atoms to form PaMg12 cuboctahedra that share corners with six equivalent PaMg12 cuboctahedra, corners withmore » twelve MgMg8Pa4 cuboctahedra, edges with eighteen MgMg8Pa4 cuboctahedra, faces with eight equivalent PaMg12 cuboctahedra, and faces with twelve MgMg8Pa4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1185799
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; Mg3Pa; Mg-Pa
OSTI Identifier:
1748647
DOI:
https://doi.org/10.17188/1748647

Citation Formats

The Materials Project. Materials Data on Mg3Pa by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748647.
The Materials Project. Materials Data on Mg3Pa by Materials Project. United States. doi:https://doi.org/10.17188/1748647
The Materials Project. 2020. "Materials Data on Mg3Pa by Materials Project". United States. doi:https://doi.org/10.17188/1748647. https://www.osti.gov/servlets/purl/1748647. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748647,
title = {Materials Data on Mg3Pa by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Pa is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Pa atoms to form distorted MgMg8Pa4 cuboctahedra that share corners with four equivalent PaMg12 cuboctahedra, corners with fourteen MgMg8Pa4 cuboctahedra, edges with six equivalent PaMg12 cuboctahedra, edges with twelve MgMg8Pa4 cuboctahedra, faces with four equivalent PaMg12 cuboctahedra, and faces with sixteen MgMg8Pa4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. There are two shorter (3.23 Å) and two longer (3.31 Å) Mg–Pa bond lengths. In the second Mg site, Mg is bonded to eight equivalent Mg and four equivalent Pa atoms to form distorted MgMg8Pa4 cuboctahedra that share corners with four equivalent PaMg12 cuboctahedra, corners with fourteen MgMg8Pa4 cuboctahedra, edges with six equivalent PaMg12 cuboctahedra, edges with twelve equivalent MgMg8Pa4 cuboctahedra, faces with four equivalent PaMg12 cuboctahedra, and faces with sixteen MgMg8Pa4 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.31 Å) Mg–Pa bond lengths. Pa is bonded to twelve Mg atoms to form PaMg12 cuboctahedra that share corners with six equivalent PaMg12 cuboctahedra, corners with twelve MgMg8Pa4 cuboctahedra, edges with eighteen MgMg8Pa4 cuboctahedra, faces with eight equivalent PaMg12 cuboctahedra, and faces with twelve MgMg8Pa4 cuboctahedra.},
doi = {10.17188/1748647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}