Materials Data on TiO by Materials Project

TiO crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the second Ti2+ site, Ti2+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.13 Å. In the third Ti2+ site, Ti2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.12 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ti2+ atoms. In the second O2- site, O2- is bonded to five Ti2+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded to five Ti2+ atoms to form a mixture of corner and edge-sharing OTi5 square pyramids.