Materials Data on KB5O12 by Materials Project

Abstract

KB5O12 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two KB5O12 sheets oriented in the (0, 1, 0) direction. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. There are three inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.49 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms.