Materials Data on PrNi2B2C by Materials Project

Abstract

PrNi2B2C 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 2.63 Å. Ni+2.50+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CPr4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. All Ni–B bond lengths are 2.11 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni+2.50+ and one C2- atom. The B–C bond length is 1.50 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 NiB4 tetrahedra, and edges with four equivalent CPr4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.