Materials Data on NbPHO5 by Materials Project

Abstract

NbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing NbH2O4 octahedra. Both Nb–H bond lengths are 1.98 Å. There is two shorter (1.75 Å) and two longer (2.20 Å) Nb–O bond length. In the second Nb4+ site, Nb4+ is bonded to eight O2- atoms to form corner-sharing NbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.29–2.59 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.33 Å. H1+ is bonded in a single-bond geometry to one Nb4+ and one O2- atom. The H–O bond length is 1.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb4+, one H1+, and one O2- atom. The O–O bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom.