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Title: Materials Data on Mg149Cd by Materials Project

Abstract

Mg149Cd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Cd bond length is 3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners withmore » eighteen MgMg11Cd cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CdMg12 cuboctahedra, corners with seventeen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. The Mg–Cd bond length is 3.17 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are four shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CdMg12 cuboctahedra, corners with seventeen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1185581
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; Mg149Cd; Cd-Mg
OSTI Identifier:
1749194
DOI:
https://doi.org/10.17188/1749194

Citation Formats

The Materials Project. Materials Data on Mg149Cd by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1749194.
The Materials Project. Materials Data on Mg149Cd by Materials Project. United States. doi:https://doi.org/10.17188/1749194
The Materials Project. 2019. "Materials Data on Mg149Cd by Materials Project". United States. doi:https://doi.org/10.17188/1749194. https://www.osti.gov/servlets/purl/1749194. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1749194,
title = {Materials Data on Mg149Cd by Materials Project},
author = {The Materials Project},
abstractNote = {Mg149Cd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Cd bond length is 3.17 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are eight shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are six shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CdMg12 cuboctahedra, corners with seventeen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. The Mg–Cd bond length is 3.17 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one CdMg12 cuboctahedra, edges with seventeen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are four shorter (3.18 Å) and four longer (3.19 Å) Mg–Mg bond lengths. In the ninth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are three shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg11Cd cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg11Cd cuboctahedra. There are one shorter (3.17 Å) and two longer (3.18 Å) Mg–Mg bond lengths. In the fourteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one CdMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the fifteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one CdMg12 cuboctahedra, corners with seventeen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are seven shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg11Cd cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twentieth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fourth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. In the twenty-fifth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. In the twenty-sixth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. In the twenty-seventh Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg11Cd cuboctahedra.},
doi = {10.17188/1749194},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}