Materials Data on PrCo2B2C by Materials Project

Abstract

PrCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Pr–C bond lengths are 2.61 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CPr4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Co–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Pr3+ and two equivalent B3- atoms to form distorted CPr4B2 octahedra that share corners with four equivalent CPr4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CPr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.