La3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one N(2) and four equivalent N(1) atoms to form distorted LaN5 square pyramids that share corners with five equivalent La(1)N5 square pyramids, edges with four equivalent La(2)N6 octahedra, and edges with four equivalent La(1)N5 square pyramids. In the second La site, La(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form LaN6 octahedra that share corners with four equivalent La(2)N6 octahedra, edges with four equivalent La(2)N6 octahedra, and edges with eight equivalent La(1)N5 square pyramids. The corner-sharing octahedra are not tilted. Ni(1) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded to one La(2), four equivalent La(1), and one B(1) atom to form distorted NLa5B octahedra that share corners with five equivalent N(1)La5B octahedra, edges with four equivalent N(1)La5B octahedra, and edges with four equivalent N(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form NLa6 octahedra that share corners with four equivalent N(2)La6 octahedra, edges with four equivalent N(2)La6 octahedra, and edges with eight equivalent N(1)La5B octahedra. The corner-sharing octahedra are not tilted.
La3Ni2B2N3 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one N(2) and four equivalent N(1) atoms to form distorted LaN5 square pyramids that share corners with five equivalent La(1)N5 square pyramids, edges with four equivalent La(2)N6 octahedra, and edges with four equivalent La(1)N5 square pyramids. The La(1)-N(2) bond length is 2.60 Å. All La(1)-N(1) bond lengths are 2.66 Å. In the second La site, La(2) is bonded to two equivalent N(1) and four equivalent N(2) atoms to form LaN6 octahedra that share corners with four equivalent La(2)N6 octahedra, edges with four equivalent La(2)N6 octahedra, and edges with eight equivalent La(1)N5 square pyramids. The corner-sharing octahedra are not tilted. Both La(2)-N(1) bond lengths are 2.54 Å. All La(2)-N(2) bond lengths are 2.66 Å. Ni(1) is bonded in a 4-coordinate geometry to four equivalent B(1) atoms. All Ni(1)-B(1) bond lengths are 2.13 Å. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. The B(1)-N(1) bond length is 1.45 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one La(2), four equivalent La(1), and one B(1) atom to form distorted NLa5B octahedra that share corners with five equivalent N(1)La5B octahedra, edges with four equivalent N(1)La5B octahedra, and edges with four equivalent N(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second N site, N(2) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form NLa6 octahedra that share corners with four equivalent N(2)La6 octahedra, edges with four equivalent N(2)La6 octahedra, and edges with eight equivalent N(1)La5B octahedra. The corner-sharing octahedra are not tilted.