Materials Data on Cs9AlO4 by Materials Project

Abstract

Cs9AlO4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 3.12 Å. In the second Cs site, Cs is bonded in a body-centered cubic geometry to eight equivalent Cs atoms. All Cs–Cs bond lengths are 5.18 Å. In the third Cs site, Cs is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.89 Å. In the fourth Cs site, Cs is bonded in an L-shaped geometry to two equivalent O atoms. Both Cs–O bond lengths are 2.99 Å. Al is bonded in a tetrahedral geometry to four equivalent O atoms. All Al–O bond lengths are 1.82 Å. O is bonded in a distorted single-bond geometry to five Cs and one Al atom.