Materials Data on TiO2 by Materials Project

Abstract

TiO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–1.87 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.81–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms.