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Title: Materials Data on LiMg149 by Materials Project

Abstract

LiMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.18 Å) Li–Mg bond lengths. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, a faceface with one LiMg12 cuboctahedra, and faces with nineteen MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, an edgeedge with one LiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteenmore » MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.17 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one LiMg12 cuboctahedra, corners with seventeen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, an edgeedge with one LiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to one Li and eleven Mg atoms to form MgLiMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, a faceface with one LiMg12 cuboctahedra, and faces with nineteen MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.21 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 MgLiMg11 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, a faceface with one LiMg12 cuboctahedra, and faces with nineteen MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one LiMg12 cuboctahedra, edges with seventeen MgLiMg11 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 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 MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three longer (3.21 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 MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three longer (3.21 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 LiMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.21 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 LiMg12 cuboctahedra, corners with seventeen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are five shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 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. There are two shorter (3.17 Å) and three longer (3.20 Å) Mg–Mg bond lengths. 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 3.17 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 3.17 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 3.17 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 3.17 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 3.17 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 3.17 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-866755
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; LiMg149; Li-Mg
OSTI Identifier:
1311680
DOI:
https://doi.org/10.17188/1311680

Citation Formats

The Materials Project. Materials Data on LiMg149 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1311680.
The Materials Project. Materials Data on LiMg149 by Materials Project. United States. doi:https://doi.org/10.17188/1311680
The Materials Project. 2017. "Materials Data on LiMg149 by Materials Project". United States. doi:https://doi.org/10.17188/1311680. https://www.osti.gov/servlets/purl/1311680. Pub date:Sat Dec 09 00:00:00 EST 2017
@article{osti_1311680,
title = {Materials Data on LiMg149 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMg149 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to twelve Mg atoms to form LiMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.18 Å) Li–Mg bond lengths. There are twenty-seven inequivalent Mg sites. In the first Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, a faceface with one LiMg12 cuboctahedra, and faces with nineteen MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, an edgeedge with one LiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are four shorter (3.17 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one LiMg12 cuboctahedra, corners with seventeen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, an edgeedge with one LiMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and six longer (3.21 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to one Li and eleven Mg atoms to form MgLiMg11 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, a faceface with one LiMg12 cuboctahedra, and faces with nineteen MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. In the eighth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.21 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 MgLiMg11 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLiMg11 cuboctahedra, a faceface with one LiMg12 cuboctahedra, and faces with nineteen MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 Å. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, an edgeedge with one LiMg12 cuboctahedra, edges with seventeen MgLiMg11 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 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 MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three longer (3.21 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 MgLiMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are two shorter (3.17 Å) and three longer (3.21 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 LiMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and three longer (3.21 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 LiMg12 cuboctahedra, corners with seventeen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgLiMg11 cuboctahedra. There are five shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the sixteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are five shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the seventeenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are four shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. In the nineteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgLiMg11 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.21 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. There are two shorter (3.17 Å) and three longer (3.20 Å) Mg–Mg bond lengths. 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 3.17 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 3.17 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 3.17 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 3.17 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 3.17 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 3.17 Å.},
doi = {10.17188/1311680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {12}
}