Materials Data on SmGa3Pt by Materials Project

Abstract

SmPtGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Pt and twelve Ga atoms. All Sm–Pt bond lengths are 3.44 Å. There are eight shorter (3.20 Å) and four longer (3.44 Å) Sm–Ga bond lengths. Pt is bonded to four equivalent Sm and eight Ga atoms to form distorted PtSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Pt4 cuboctahedra, corners with twelve equivalent PtSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Pt4 cuboctahedra, faces with four equivalent PtSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.95 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pt, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Pt, and four equivalent Ga atoms to form GaSm4Ga4Pt4 cuboctahedra that share corners with four equivalent PtSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Pt4 cuboctahedra, edges with two equivalent PtSm4Ga8 cuboctahedra, faces with four equivalent PtSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Pt4 cuboctahedra.