Materials Data on Mg2B12H24O35 by Materials Project

Abstract

(MgB6H9O16)2(H2O)3 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen water molecules and twelve MgB6H9O16 clusters. In each MgB6H9O16 cluster, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent BO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Mg–O bond lengths. There are two 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 and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. 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 single-bond geometry to one B atom. 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 trigonal planar geometry to three equivalent B atoms.