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Title: Materials Data on Mg44Rh7 by Materials Project

Abstract

Mg44Rh7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.66 Å) and one longer (2.93 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Rh atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.38 Å. Both Mg–Rh bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are six shorter (3.07 Å) and three longer (3.52 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.82 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Rh atoms. Both Mg–Rh bond lengths are 3.10 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mgmore » and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Rh atom. The Mg–Rh bond length is 2.82 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two Rh atoms. There are one shorter (2.76 Å) and one longer (2.97 Å) Mg–Rh bond lengths. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Rh bond lengths are 2.97 Å. In the eleventh Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.69 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing RhMg12 cuboctahedra. In the second Rh site, Rh is bonded to twelve Mg atoms to form a mixture of face and corner-sharing RhMg12 cuboctahedra. In the third Rh site, Rh is bonded to twelve Mg atoms to form corner-sharing RhMg12 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-570153
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; Mg44Rh7; Mg-Rh
OSTI Identifier:
1275546
DOI:
https://doi.org/10.17188/1275546

Citation Formats

The Materials Project. Materials Data on Mg44Rh7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275546.
The Materials Project. Materials Data on Mg44Rh7 by Materials Project. United States. doi:https://doi.org/10.17188/1275546
The Materials Project. 2020. "Materials Data on Mg44Rh7 by Materials Project". United States. doi:https://doi.org/10.17188/1275546. https://www.osti.gov/servlets/purl/1275546. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275546,
title = {Materials Data on Mg44Rh7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg44Rh7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Mg bond lengths are 3.10 Å. There are one shorter (2.66 Å) and one longer (2.93 Å) Mg–Rh bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Rh atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.38 Å. Both Mg–Rh bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are six shorter (3.07 Å) and three longer (3.52 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Mg–Rh bond lengths are 2.82 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Rh atoms. Both Mg–Rh bond lengths are 3.10 Å. In the sixth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Rh atom. The Mg–Rh bond length is 2.82 Å. In the eighth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three equivalent Rh atoms. All Mg–Rh bond lengths are 2.87 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to two Rh atoms. There are one shorter (2.76 Å) and one longer (2.97 Å) Mg–Rh bond lengths. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two Rh atoms. Both Mg–Rh bond lengths are 2.97 Å. In the eleventh Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Mg and three equivalent Rh atoms. All Mg–Rh bond lengths are 2.69 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing RhMg12 cuboctahedra. In the second Rh site, Rh is bonded to twelve Mg atoms to form a mixture of face and corner-sharing RhMg12 cuboctahedra. In the third Rh site, Rh is bonded to twelve Mg atoms to form corner-sharing RhMg12 cuboctahedra.},
doi = {10.17188/1275546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}