Materials Data on Mg3BO6 by Materials Project
Mg3BO6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Mg atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one B atom.
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