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DOE OSTI · 1267944

Materials Data on Mg3B(OF)3 by Materials Project

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Abstract

Mg3BO3F3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mg2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing MgO3F3 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.11 Å) and two longer (2.14 Å) Mg–O bond lengths. There is one shorter (1.97 Å) and two longer (2.01 Å) Mg–F bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one B3+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

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36 MATERIALS SCIENCEB-F-Mg-Ocrystal structureMg3B(OF)3

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2020-05-03. Materials Data on Mg3B(OF)3 by Materials Project. https://doi.org/10.17188/1267944

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36 MATERIALS SCIENCE↗