Materials Data on CeCo2B2C by Materials Project

Abstract

CeCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.57 Å. Co2+ is bonded to four equivalent B3- atoms to form distorted CoB4 tetrahedra that share corners with four equivalent CCe4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Co–B bond lengths are 2.06 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co2+ and one C2- atom. The B–C bond length is 1.52 Å. C2- is bonded to four equivalent Ce4+ and two equivalent B3- atoms to form distorted CCe4B2 octahedra that share corners with four equivalent CCe4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CCe4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.