Materials Data on CaNiBN by Materials Project

Abstract

CaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are one shorter (2.46 Å) and four longer (2.50 Å) Ca–N bond lengths. Ni4+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–B bond lengths are 2.12 Å. B3- is bonded in a single-bond geometry to four equivalent Ni4+ and one N3- atom. The B–N bond length is 1.39 Å. N3- is bonded to five equivalent Ca2+ and one B3- atom to form distorted NCa5B octahedra that share corners with four equivalent NCa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NCa5B octahedra. The corner-sharing octahedral tilt angles are 2°.