Materials Data on NbGaO4 by Materials Project

Abstract

GaNbO4 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. Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom. In the third O2- site, O2- is bonded to one Nb5+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONbGa3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Ga3+ atom.