Materials Data on Sm2Ga2Fe12Co3C by Materials Project

Abstract

Sm2Fe12Co3Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to ten Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 2.98–3.26 Å. The Sm–Ga bond length is 3.07 Å. The Sm–C bond length is 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, one Ga, and one C atom. There are two shorter (2.53 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.48 Å. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.93 Å. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, two Co, and one Ga atom to form distorted FeSm3GaFe6Co2 cuboctahedra that share a cornercorner with one CoGa2Fe8 cuboctahedra, corners with seven equivalent FeSm3GaFe6Co2 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with three equivalent FeSm3GaFe6Co2 cuboctahedra, a faceface with one CoGa2Fe8 cuboctahedra, faces with four equivalent FeSm3GaFe6Co2 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.66 Å. Both Fe–Co bond lengths are 2.46 Å. The Fe–Ga bond length is 2.62 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe, two equivalent Co, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Co bond lengths are 2.46 Å. Both Fe–Ga bond lengths are 2.80 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, two Co, and two equivalent Ga atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Fe–Co bond lengths. There are one shorter (2.81 Å) and one longer (2.84 Å) Fe–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to eight Fe and two equivalent Ga atoms to form distorted CoGa2Fe8 cuboctahedra that share corners with four equivalent FeSm3GaFe6Co2 cuboctahedra and faces with four equivalent FeSm3GaFe6Co2 cuboctahedra. Both Co–Ga bond lengths are 2.59 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Fe and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.60 Å. Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.60 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eight equivalent FeSm3GaFe6Co2 cuboctahedra and faces with four equivalent FeSm3GaFe6Co2 cuboctahedra.