Materials Data on NbAlO4 by Materials Project

Abstract

AlNbO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.36 Å. 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 1.86–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nb5+ and one Al3+ atom. In the second O2- site, O2- is bonded to one Nb5+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing ONbAl3 trigonal pyramids. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Al3+ atom.