Materials Data on MgSc5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654196· OSTI ID:1654196

MgSc5 is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sc atoms to form MgMg2Sc10 cuboctahedra that share corners with six equivalent MgMg2Sc10 cuboctahedra, corners with twelve ScMg2Sc10 cuboctahedra, edges with eighteen ScSc12 cuboctahedra, faces with four equivalent MgMg2Sc10 cuboctahedra, and faces with sixteen ScSc12 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. There are a spread of Mg–Sc bond distances ranging from 3.22–3.34 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share corners with eighteen ScSc12 cuboctahedra, edges with eight equivalent MgMg2Sc10 cuboctahedra, edges with ten ScMg4Sc8 cuboctahedra, faces with two equivalent MgMg2Sc10 cuboctahedra, and faces with eighteen ScSc12 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.23–3.33 Å. In the second Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with eighteen ScSc12 cuboctahedra, edges with four equivalent MgMg2Sc10 cuboctahedra, edges with fourteen ScSc12 cuboctahedra, faces with four equivalent MgMg2Sc10 cuboctahedra, and faces with sixteen ScSc12 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Sc–Sc bond lengths. In the third Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with eighteen ScSc12 cuboctahedra, edges with eighteen ScSc12 cuboctahedra, faces with six equivalent MgMg2Sc10 cuboctahedra, and faces with fourteen ScSc12 cuboctahedra. There are four shorter (3.24 Å) and two longer (3.30 Å) Sc–Sc bond lengths. In the fourth Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg2Sc10 cuboctahedra, corners with twelve ScMg2Sc10 cuboctahedra, edges with three equivalent MgMg2Sc10 cuboctahedra, edges with fifteen ScSc12 cuboctahedra, faces with two equivalent MgMg2Sc10 cuboctahedra, and faces with eighteen ScSc12 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.30 Å) Sc–Sc bond lengths. In the fifth Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg2Sc10 cuboctahedra, corners with twelve ScMg2Sc10 cuboctahedra, edges with three equivalent MgMg2Sc10 cuboctahedra, edges with fifteen ScMg4Sc8 cuboctahedra, faces with two equivalent MgMg2Sc10 cuboctahedra, and faces with eighteen ScSc12 cuboctahedra. Both Sc–Sc bond lengths are 3.30 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1654196
• Report Number(s): mp-1185687
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Sc
MgSc5
crystal structure