Materials Data on LuNiBC by Materials Project

Abstract

LuNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing LuC5 square pyramids. There are one shorter (2.35 Å) and four longer (2.48 Å) Lu–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CLu5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Ni–B bond lengths are 2.09 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Lu3+ and one B3- atom to form distorted CLu5B octahedra that share corners with four equivalent CLu5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CLu5B octahedra. The corner-sharing octahedral tilt angles are 4°.