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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmGaSb2 by Materials Project

SmGaSb2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.24 Å) and four longer (3.34 Å) Sm–Sb bond lengths. Ga3+ is bonded in a bent 120 degrees geometry to two equivalent Sb3- atoms. Both Ga–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.08 Å. In the second Sb3- site, Sb3- is bonded to four equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbSm4Ga2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGaSb2 by Materials Project

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°.

36 MATERIALS SCIENCE↗