Materials Data on Ti3(HO2)2 by Materials Project

Abstract

Ti3(HO2)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Ti3(HO2)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.15 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–O bond lengths are 2.11 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti2+ and one H1+ atom. All O–Ti bond lengths are 2.16 Å. In the second O2- site, O2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ti bond lengths are 2.15 Å. In the third O2- site, O2- is bonded to six Ti2+ atoms to form a mixture of edge and corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti2+ and one H1+ atom. The O–H bond length is 0.99 Å.