Materials Data on Cs5YO4 by Materials Project

Abstract

Cs5YO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 2.95–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.84 Å) and two longer (3.53 Å) Cs–O bond lengths. Y3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.18 Å) and two longer (2.20 Å) Y–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom.