Materials Data on Cs2TiO3 by Materials Project
Cs2TiO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.36 Å. Ti4+ is bonded to five O2- atoms to form distorted edge-sharing TiO5 trigonal bipyramids. There is one shorter (1.79 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to six equivalent Cs1+ and one Ti4+ atom.
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