Materials Data on Sm2Ga5Fe12 by Materials Project

Abstract

Sm2Fe12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to fifteen Fe and four Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.37 Å. There are one shorter (3.22 Å) and three longer (3.41 Å) Sm–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, and four Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.65 Å. There are two shorter (2.51 Å) and two longer (2.91 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, and three Ga atoms to form distorted FeSm3Ga3Fe6 cuboctahedra that share corners with five equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with three equivalent GaSm2Ga2Fe8 cuboctahedra, edges with five equivalent FeSm3Ga3Fe6 cuboctahedra, faces with three equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with seven equivalent FeSm3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. There are two shorter (2.52 Å) and one longer (2.72 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted GaSm2Ga2Fe8 cuboctahedra that share corners with four equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with six equivalent FeSm3Ga3Fe6 cuboctahedra, faces with four equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with six equivalent FeSm3Ga3Fe6 cuboctahedra. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, and four Ga atoms. The Ga–Ga bond length is 2.45 Å.