Materials Data on Sm2Ga5Cu3 by Materials Project

Abstract

Sm2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.36 Å) Sm–Cu bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.21–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.98 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.