Materials Data on NbAlO4 by Materials Project

Abstract

AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.45 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.30 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Al–O bond distances ranging from 1.84–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to two equivalent Nb5+ and two Al3+ atoms to form corner-sharing ONb2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Nb5+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom.