Materials Data on Sm2Ga3Cu by Materials Project

Abstract

Sm2CuGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Cu and ten Ga atoms to form a mixture of face and edge-sharing SmGa10Cu2 cuboctahedra. Both Sm–Cu bond lengths are 3.13 Å. There are a spread of Sm–Ga bond distances ranging from 3.16–3.23 Å. In the second Sm site, Sm is bonded to four equivalent Cu and eight Ga atoms to form a mixture of face and edge-sharing SmGa8Cu4 cuboctahedra. All Sm–Cu bond lengths are 3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.10–3.19 Å. Cu is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. All Ga–Ga bond lengths are 2.59 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, one Cu, and two equivalent Ga atoms.