Materials Data on LaNiBN by Materials Project
LaNiBN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing LaN5 square pyramids. There are one shorter (2.53 Å) and four longer (2.67 Å) La–N bond lengths. Ni3+ is bonded to four equivalent B3- atoms to form distorted NiB4 tetrahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a single-bond geometry to four equivalent Ni3+ and one N3- atom. The B–N bond length is 1.44 Å. N3- is bonded to five equivalent La3+ and one B3- atom to form distorted NLa5B octahedra that share corners with four equivalent NLa5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent NLa5B octahedra. The corner-sharing octahedral tilt angles are 3°.