Materials Data on NbPO5 by Materials Project

Abstract

NbOPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nb–O bond distances ranging from 1.81–2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.