Materials Data on Ga2Co6C by Materials Project

Abstract

Co6Ga2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to four equivalent Co, four equivalent Ga, and one C atom. All Co–Co bond lengths are 2.50 Å. All Co–Ga bond lengths are 2.63 Å. The Co–C bond length is 1.87 Å. In the second Co site, Co is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Co–Ga bond lengths are 2.62 Å. Both Co–C bond lengths are 1.86 Å. In the third Co site, Co is bonded to eight Co and four equivalent Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four equivalent CoGa4Co8 cuboctahedra, corners with four equivalent CCo6 octahedra, edges with eight equivalent GaCo12 cuboctahedra, faces with four equivalent GaCo12 cuboctahedra, and faces with eight equivalent CoGa4Co8 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. All Co–Co bond lengths are 2.63 Å. All Co–Ga bond lengths are 2.53 Å. Ga is bonded to twelve Co atoms to form GaCo12 cuboctahedra that share corners with twelve equivalent GaCo12 cuboctahedra, edges with eight equivalent CoGa4Co8 cuboctahedra, faces with four equivalent CoGa4Co8 cuboctahedra, faces with six equivalent GaCo12 cuboctahedra, and faces with four equivalent CCo6 octahedra. C is bonded to six Co atoms to form CCo6 octahedra that share corners with eight equivalent CoGa4Co8 cuboctahedra, corners with four equivalent CCo6 octahedra, and faces with eight equivalent GaCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.