Materials Data on Ti2P3H7NO13 by Materials Project

Abstract

Ti2P3H3O13NH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four ammonium molecules and one Ti2P3H3O13 framework. In the Ti2P3H3O13 framework, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.02 Å) Ti–O bond length. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.06 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.66 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.50+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti+3.50+ and one P5+ atom.