Materials Data on TiNbHO5 by Materials Project

Abstract

HTiNbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ti–O bond distances ranging from 1.77–2.23 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.42 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ti4+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Nb5+ atoms.