Materials Data on AlNi2BO5 by Materials Project

Ni2AlBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are two shorter (2.04 Å) and four longer (2.11 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Ni–O bond distances ranging from 1.99–2.12 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–61°. There are a spread of Al–O bond distances ranging from 1.89–2.02 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni2+ and two equivalent Al3+ atoms to form distorted OAl2Ni2 tetrahedra that share corners with three equivalent OAl2Ni3 square pyramids, corners with three equivalent OAl2Ni2 tetrahedra, and an edgeedge with one OAl2Ni3 square pyramid. In the second O2- site, O2- is bonded to three Ni2+ and two equivalent Al3+ atoms to form OAl2Ni3 square pyramids that share corners with two equivalent OAl2Ni3 square pyramids, corners with three equivalent OAl2Ni2 tetrahedra, edges with three equivalent OAl2Ni3 square pyramids, and an edgeedge with one OAl2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one Al3+, and one B3+ atom.