Materials Data on KBa4Sb3O by Materials Project

Abstract

KBa4Sb3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four equivalent Sb+2.33- atoms. All K–Sb bond lengths are 3.59 Å. Ba2+ is bonded in a single-bond geometry to five Sb+2.33- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.87 Å. The Ba–O bond length is 2.57 Å. There are two inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to two equivalent K1+, six equivalent Ba2+, and one Sb+2.33- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.