Materials Data on MgB3O13 by Materials Project

Abstract

MgB3O13 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgB3O13 clusters. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.94–2.58 Å. 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 1.34–1.42 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.53 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 1.34–1.41 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a water-like geometry to one Mg and one B atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirteenth O site, O is bonded in a water-like geometry to two B atoms.