Materials Data on Mg5Sc by Materials Project

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

DOI:https://doi.org/10.17188/1708463· OSTI ID:1708463

Mg5Sc is Magnesium-derived structured and crystallizes in the trigonal R32 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 four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 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 eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Sc bond lengths are 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 eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the fifth 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 four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg12 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, and faces with twenty MgMg10Sc2 cuboctahedra.

• 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: 1708463
• Report Number(s): mp-1185837
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Sc
Mg5Sc
crystal structure