Materials Data on Mg5Sb by Materials Project

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

DOI:https://doi.org/10.17188/1739554· OSTI ID:1739554

Mg5Sb 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 Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with two equivalent SbMg10 cuboctahedra, corners with twenty MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg10 cuboctahedra, edges with nine MgMg5Sb3 cuboctahedra, faces with three equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.26 Å. Both Mg–Sb bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to five Mg and three equivalent Sb atoms to form distorted MgMg5Sb3 cuboctahedra that share corners with two equivalent SbMg10 cuboctahedra, corners with nineteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, and faces with nine MgMg10Sb2 cuboctahedra. There are two shorter (3.19 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and two longer (3.21 Å) Mg–Sb bond lengths. In the third Mg site, Mg is bonded to six Mg and two equivalent Sb atoms to form distorted MgMg6Sb2 cuboctahedra that share corners with seven equivalent SbMg10 cuboctahedra, corners with fourteen MgMg10Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, and faces with eleven MgMg10Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. Both Mg–Sb bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with twenty-one MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg10 cuboctahedra, edges with fifteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with ten MgMg10Sb2 cuboctahedra. There are two shorter (3.21 Å) and two longer (3.26 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg5Sb3 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with twelve MgMg10Sb2 cuboctahedra, faces with three equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.24 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with nineteen MgMg10Sb2 cuboctahedra, edges with thirteen MgMg10Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with ten MgMg10Sb2 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: 1739554
• Report Number(s): mp-1094537
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Sb
Mg5Sb
crystal structure