Materials Data on Cs4ZrO4 by Materials Project
Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.52 Å. In the fourth Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent ZrO4 tetrahedra and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.97–3.09 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. All Zr–O bond lengths are 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Zr4+ atom to form distorted edge-sharing OCs5Zr octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zr4+ atom.