Materials Data on Al3NO3 by Materials Project

Abstract

Al3O3N is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. The Al–N bond length is 1.83 Å. All Al–O bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six equivalent AlN2O4 octahedra. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form AlN2O4 octahedra that share corners with six equivalent AlNO3 tetrahedra and edges with six AlO6 octahedra. Both Al–N bond lengths are 1.91 Å. All Al–O bond lengths are 1.99 Å. N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.