Materials Data on K2AlB5O14 by Materials Project

Abstract

K2AlB5O14 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. Al is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.76 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B sites. In the first 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 1.36–1.40 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. All B–O bond lengths are 1.48 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 1.36–1.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted tetrahedral geometry to two equivalent K and two equivalent O atoms. Both O–O bond lengths are 1.29 Å. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the fifth O site, O is bonded in a distorted 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 one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one O atom.