Materials Data on NdNi2B2C by Materials Project

Abstract

NdNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Nd–C bond lengths are 2.61 Å. Ni1+ is bonded to four equivalent B atoms to form NiB4 tetrahedra that share corners with four equivalent CNd4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Ni–B bond lengths are 2.10 Å. B is bonded in a distorted single-bond geometry to four equivalent Ni1+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded to four equivalent Nd2+ and two equivalent B atoms to form distorted CNd4B2 octahedra that share corners with four equivalent CNd4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CNd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.