Materials Data on Al4(NiO4)3 by Materials Project

Al4(NiO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.05 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.82–2.09 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Al–O bond distances ranging from 1.78–1.82 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four NiO6 octahedra. There is two shorter (1.85 Å) and four longer (1.94 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni4+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ni4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni4+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ni4+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two Al3+ atoms.