Materials Data on TiPHO5 by Materials Project

Abstract

Ti(OH)PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing TiH2O4 octahedra. Both Ti–H bond lengths are 1.86 Å. There is two shorter (1.69 Å) and two longer (2.07 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to eight O2- atoms to form corner-sharing TiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 2.23–2.46 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 1.22–2.34 Å. H1+ is bonded in a distorted single-bond geometry to one Ti4+ and one O2- atom. The H–O bond length is 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one H1+, and one O2- atom. The O–O bond length is 1.67 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one P5+ atom.