Materials Data on K2AlB5O14 by Materials Project

Abstract

K2AlB5O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five 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 1.35–1.40 Å. 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 1.35–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the fourth 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. In the fifth 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 1.35–1.40 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one K atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the sixth O site, O is bonded in a water-like geometry to two K atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms.