Materials Data on KO3 by Materials Project

Abstract

KO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the third K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the fourth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the fifth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the sixth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the seventh K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the eighth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. There are nine inequivalent O sites. In the first O site, O is bonded to four K and one O atom to form a mixture of distorted face, edge, and corner-sharing OK4O square pyramids. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å.