Materials Data on SmGa3Ag by Materials Project

Abstract

SmAgGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Ga atoms. All Sm–Ag bond lengths are 3.47 Å. There are eight shorter (3.26 Å) and four longer (3.47 Å) Sm–Ga bond lengths. Ag is bonded to four equivalent Sm and eight Ga atoms to form distorted AgSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Ag4 cuboctahedra, corners with twelve equivalent AgSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Ag4 cuboctahedra, faces with four equivalent AgSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ag4 cuboctahedra. There are four shorter (2.62 Å) and four longer (3.02 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Sm, four equivalent Ag, and four equivalent Ga atoms to form GaSm4Ga4Ag4 cuboctahedra that share corners with four equivalent AgSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Ag4 cuboctahedra, edges with two equivalent AgSm4Ga8 cuboctahedra, faces with four equivalent AgSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ag4 cuboctahedra. All Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Ag, and three Ga atoms. The Ga–Ga bond length is 2.45 Å.