Materials Data on Mg(BO2)12 by Materials Project

Abstract

Mg(BO2)12 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mg(BO2)12 sheet oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. There are six 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 1.37–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.45 Å) and two longer (1.47 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and one B atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg and 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 distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to two B atoms. 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 bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one B atom.