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Title: Materials Data on Mg149Se by Materials Project

Abstract

Mg149Se is alpha Samarium-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 in a distorted single-bond geometry to seven Mg and one Se atom. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. The Mg–Se bond length is 3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one SeMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one SeMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20more » Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SeMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.17 Å) and five longer (3.18 Å) Mg–Mg bond lengths. In the sixth 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 two longer (3.18 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one SeMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 five shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the ninth 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 tenth 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 (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the eleventh 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 twelfth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Se atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Se bond length is 3.17 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one SeMg12 cuboctahedra, and faces with fifteen MgMg12 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SeMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth 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 (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the sixteenth 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 (3.18 Å) and three longer (3.19 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 two shorter (3.17 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the nineteenth 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 twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SeMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen 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. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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. There are four shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. 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. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. 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. Se is bonded to twelve Mg atoms to form SeMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1185632
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; Mg149Se; Mg-Se
OSTI Identifier:
1664258
DOI:
https://doi.org/10.17188/1664258

Citation Formats

The Materials Project. Materials Data on Mg149Se by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664258.
The Materials Project. Materials Data on Mg149Se by Materials Project. United States. doi:https://doi.org/10.17188/1664258
The Materials Project. 2019. "Materials Data on Mg149Se by Materials Project". United States. doi:https://doi.org/10.17188/1664258. https://www.osti.gov/servlets/purl/1664258. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1664258,
title = {Materials Data on Mg149Se by Materials Project},
author = {The Materials Project},
abstractNote = {Mg149Se is alpha Samarium-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 in a distorted single-bond geometry to seven Mg and one Se atom. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. The Mg–Se bond length is 3.19 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one SeMg12 cuboctahedra, edges with thirteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one SeMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.20 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SeMg12 cuboctahedra, corners with sixteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are three shorter (3.17 Å) and five longer (3.18 Å) Mg–Mg bond lengths. In the sixth 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 two longer (3.18 Å) Mg–Mg bond lengths. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, an edgeedge with one SeMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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 five shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. In the ninth 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 tenth 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 (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. In the eleventh 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 twelfth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Se atom. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. The Mg–Se bond length is 3.17 Å. In the thirteenth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with sixteen MgMg12 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, a faceface with one SeMg12 cuboctahedra, and faces with fifteen MgMg12 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 twelve MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, a faceface with one SeMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are six shorter (3.18 Å) and three longer (3.20 Å) Mg–Mg bond lengths. In the fifteenth 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 (3.18 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the sixteenth 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 (3.18 Å) and three longer (3.19 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 two shorter (3.17 Å) and five longer (3.19 Å) Mg–Mg bond lengths. In the eighteenth Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner, edge, and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 Å. In the nineteenth 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 twentieth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share a cornercorner with one SeMg12 cuboctahedra, corners with fifteen MgMg12 cuboctahedra, edges with seventeen MgMg12 cuboctahedra, and faces with seventeen 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. There are a spread of Mg–Mg bond distances ranging from 3.17–3.19 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. There are four shorter (3.18 Å) and one longer (3.19 Å) Mg–Mg bond lengths. 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. There are two shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. 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. Se is bonded to twelve Mg atoms to form SeMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra.},
doi = {10.17188/1664258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}