Materials Data on Mg(BO4)4 by Materials Project

Abstract

Mg(B2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Mg(B2O7)2 framework. In the Mg(B2O7)2 framework, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.36 Å. There are four 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 1.34–1.46 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 1.30–1.47 Å. In the third 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 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 1.29–1.47 Å. There are fifteen 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 (1.31 Å) and one longer (1.48 Å) O–O bond length. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. 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 2-coordinate geometry to one Mg, one B, and one O atom. The O–O bond length is 1.77 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.74 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent O atoms. In the tenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the eleventh O site, O is bonded in a linear geometry to one Mg and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.