Materials Data on Al5(NiO4)3 by Materials Project

Al5(NiO4)3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six 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 1.89–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six 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 1.92–2.06 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with five AlO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the second 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 51–58°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third 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 48–58°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six 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 1.85–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni3+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni3+ and one Al3+ atom.