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Title: Materials Data on Mg5Sc by Materials Project

Abstract

Mg5Sc is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with six equivalent ScMg10Sc2 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–Sc bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sc bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges withmore » fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.23 Å. The Mg–Sc bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.24 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with two equivalent ScMg10Sc2 cuboctahedra, edges with sixteen MgMg10Sc2 cuboctahedra, faces with five equivalent ScMg10Sc2 cuboctahedra, and faces with fifteen MgMg10Sc2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.22 Å) and one longer (3.23 Å) Mg–Sc bond lengths. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra. Both Sc–Sc bond lengths are 3.20 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-973147
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; Mg5Sc; Mg-Sc
OSTI Identifier:
1314025
DOI:
https://doi.org/10.17188/1314025

Citation Formats

The Materials Project. Materials Data on Mg5Sc by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314025.
The Materials Project. Materials Data on Mg5Sc by Materials Project. United States. doi:https://doi.org/10.17188/1314025
The Materials Project. 2020. "Materials Data on Mg5Sc by Materials Project". United States. doi:https://doi.org/10.17188/1314025. https://www.osti.gov/servlets/purl/1314025. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1314025,
title = {Materials Data on Mg5Sc by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Sc is Magnesium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with six equivalent ScMg10Sc2 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.24 Å. Both Mg–Sc bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. Both Mg–Sc bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to eleven Mg and one Sc atom to form MgMg11Sc cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg10Sc2 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg10Sc2 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.23 Å. The Mg–Sc bond length is 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with three equivalent ScMg10Sc2 cuboctahedra, edges with fifteen MgMg10Sc2 cuboctahedra, faces with three equivalent ScMg10Sc2 cuboctahedra, and faces with seventeen MgMg10Sc2 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.20 Å) Mg–Mg bond lengths. Both Mg–Sc bond lengths are 3.24 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with two equivalent ScMg10Sc2 cuboctahedra, edges with sixteen MgMg10Sc2 cuboctahedra, faces with five equivalent ScMg10Sc2 cuboctahedra, and faces with fifteen MgMg10Sc2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.22 Å) and one longer (3.23 Å) Mg–Sc bond lengths. Sc is bonded to ten Mg and two equivalent Sc atoms to form ScMg10Sc2 cuboctahedra that share corners with six equivalent ScMg10Sc2 cuboctahedra, corners with twelve MgMg10Sc2 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with two equivalent ScMg10Sc2 cuboctahedra, and faces with eighteen MgMg10Sc2 cuboctahedra. Both Sc–Sc bond lengths are 3.20 Å.},
doi = {10.17188/1314025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}