Materials Data on Mg3B11O24 by Materials Project

Abstract

Mg3B11O24 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four BO4 tetrahedra and edges with two BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.17 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of B–O bond distances ranging from 1.44–1.49 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 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids, corners with two equivalent BO4 tetrahedra, and an edgeedge with one MgO6 octahedra. There is two shorter (1.46 Å) and two 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 1.35–1.41 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, a cornercorner with one BO4 tetrahedra, and an edgeedge with one MgO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of B–O bond distances ranging from 1.42–1.50 Å. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with two BO4 tetrahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Mg and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. 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 bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Mg and two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Mg and two B atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Mg and two B atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms.