Materials Data on SmGaSb2 by Materials Project

Abstract

SmGaSb2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded to six Sb3- atoms to form SmSb6 octahedra that share corners with six equivalent SmSb6 octahedra, edges with four equivalent SmSb6 octahedra, and edges with eight equivalent GaSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.15 Å) Sm–Sb bond lengths. Ga3+ is bonded to six Sb3- atoms to form GaSb6 octahedra that share corners with six equivalent GaSb6 octahedra, edges with four equivalent GaSb6 octahedra, and edges with eight equivalent SmSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.15 Å) Ga–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing SbSm4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Sb3- site, Sb3- is bonded to two equivalent Sm3+ and four equivalent Ga3+ atoms to form SbSm2Ga4 octahedra that share corners with six equivalent SbSm2Ga4 octahedra and edges with twelve SbSm4Ga2 octahedra. The corner-sharing octahedral tilt angles are 0°.