Materials Data on KO3 by Materials Project

Abstract

KO3 is Baddeleyite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with eight equivalent KO7 pentagonal bipyramids, corners with two equivalent OK3O tetrahedra, and edges with two equivalent KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–3.06 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K and one O atom to form OK3O tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with twelve equivalent OK3O tetrahedra, and edges with two equivalent OK3O tetrahedra. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a trigonal planar geometry to one K and two equivalent O atoms.