Materials Data on Cs2ZrO3 by Materials Project
Cs2ZrO3 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 3.09–3.55 Å. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Zr4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Zr4+ atoms.
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