Materials Data on Mg(BO4)4 by Materials Project

Abstract

(MgB4O15)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one MgB4O15 framework. In the MgB4O15 framework, Mg is bonded to five O atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. There are four inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 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 1.37–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. 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 1.35–1.40 Å. There are sixteen inequivalent O sites. In the first 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 second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a single-bond geometry to one Mg atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a single-bond geometry to one Mg atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one O atom. The O–O bond length is 1.69 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a linear geometry to two equivalent O atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.89 Å) O–O bond length. In the fifteenth O site, O is bonded in a single-bond geometry to one B and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg, one B, and one O atom.