CaNiBN crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. Ni(1) is bonded to four equivalent B(1) atoms to form NiB4 tetrahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. B(1) is bonded in a single-bond geometry to four equivalent Ni(1) and one N(1) atom. N(1) is bonded to five equivalent Ca(1) and one B(1) atom to form distorted NCa5B octahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent N(1)Ca5B octahedra. The corner-sharing octahedral tilt angles are 2°.
CaNiBN crystallizes in the tetragonal P4/nmm space group. Ca(1) is bonded to five equivalent N(1) atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There is one shorter (2.46 Å) and four longer (2.50 Å) Ca(1)-N(1) bond lengths. Ni(1) is bonded to four equivalent B(1) atoms to form NiB4 tetrahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with four equivalent Ni(1)B4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Ni(1)-B(1) bond lengths are 2.12 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 1.39 Å. N(1) is bonded to five equivalent Ca(1) and one B(1) atom to form distorted NCa5B octahedra that share corners with four equivalent N(1)Ca5B octahedra, corners with four equivalent Ni(1)B4 tetrahedra, and edges with eight equivalent N(1)Ca5B octahedra. The corner-sharing octahedral tilt angles are 2°.