Materials Data on Cs4ZnO3 by Materials Project

Abstract

Cs4ZnO3 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 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.04 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are a spread of Cs–O bond distances ranging from 2.94–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.16 Å. Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Zn2+ atom.