Materials Data on MgB3O13 by Materials Project

Abstract

(MgB3O10)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three oxygen molecules and one MgB3O10 ribbon oriented in the (1, 0, 0) direction. In the MgB3O10 ribbon, Mg is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.57 Å. There are three inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. 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 ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.56 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in an L-shaped geometry to two equivalent Mg atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Mg and one B atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a single-bond geometry to one B and one O atom.