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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMgSb by Materials Project

LiMgSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with four equivalent MgSb4 tetrahedra, corners with twelve equivalent LiSb4 tetrahedra, and edges with six equivalent MgSb4 tetrahedra. All Li–Sb bond lengths are 2.89 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with four equivalent LiSb4 tetrahedra, corners with twelve equivalent MgSb4 tetrahedra, and edges with six equivalent LiSb4 tetrahedra. All Mg–Sb bond lengths are 2.89 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgSb by Materials Project

LiMgSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with twelve equivalent MgSb4 tetrahedra, edges with twelve equivalent LiSb6 octahedra, and faces with four equivalent MgSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Sb bond lengths are 3.33 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent MgSb4 tetrahedra, and faces with four equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–Sb bond lengths are 2.88 Å. Sb3- is bonded to six equivalent Li1+ and four equivalent Mg2+ atoms to form a mixture of distorted corner and face-sharing SbLi6Mg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgSb by Materials Project

Li2MgSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms. All Li–Li bond lengths are 3.01 Å. All Li–Mg bond lengths are 3.01 Å. In the second Li site, Li is bonded to four equivalent Li and four equivalent Sb atoms to form distorted edge-sharing LiLi4Sb4 tetrahedra. All Li–Sb bond lengths are 3.01 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Mg–Sb bond lengths are 3.01 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗