Materials Data on Ga2Fe6C by Materials Project

Abstract

Fe6Ga2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four equivalent Fe, four equivalent Ga, and one C atom. All Fe–Fe bond lengths are 2.50 Å. All Fe–Ga bond lengths are 2.67 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Fe–Ga bond lengths are 2.61 Å. Both Fe–C bond lengths are 1.89 Å. In the third Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent FeGa4Fe8 cuboctahedra, corners with four equivalent CFe6 octahedra, edges with eight equivalent GaFe12 cuboctahedra, faces with four equivalent GaFe12 cuboctahedra, and faces with eight equivalent FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–Fe bond lengths are 2.67 Å. All Fe–Ga bond lengths are 2.58 Å. Ga is bonded to twelve Fe atoms to form GaFe12 cuboctahedra that share corners with twelve equivalent GaFe12 cuboctahedra, edges with eight equivalent FeGa4Fe8 cuboctahedra, faces with four equivalent FeGa4Fe8 cuboctahedra, faces with six equivalent GaFe12 cuboctahedra, and faces with four equivalent CFe6 octahedra. C is bonded to six Fe atoms to form CFe6 octahedra that share corners with eight equivalent FeGa4Fe8 cuboctahedra, corners with four equivalent CFe6 octahedra, and faces with eight equivalent GaFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.