Materials Data on Mg2Sb by Materials Project

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

DOI:https://doi.org/10.17188/1675812· OSTI ID:1675812

Mg2Sb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent SbMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with eighteen MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Sb bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to six equivalent Sb atoms to form distorted MgSb6 cuboctahedra that share corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent MgSb6 cuboctahedra, and faces with two equivalent MgMg9Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.22 Å. Sb is bonded to six Mg atoms to form distorted SbMg6 cuboctahedra that share corners with six equivalent SbMg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one SbMg6 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: 1675812
• Report Number(s): mp-1094507
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Sb
Mg2Sb
crystal structure