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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2NiO4 by Materials Project

NiAl2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent AlO6 octahedra. There are four shorter (2.04 Å) and two longer (2.07 Å) Ni–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.80 Å) and two longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with four equivalent NiO6 octahedra. There is two shorter (1.90 Å) and four longer (1.97 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ni2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2NiO4 by Materials Project

NiAl2O4 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.96–1.98 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.97 Å) and two longer (1.98 Å) Ni–O bond length. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six NiO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 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 six NiO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the second O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the third O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni tetrahedra. In the seventh O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ni2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Ni trigonal pyramids.

36 MATERIALS SCIENCE↗