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DOE OSTI2020

Materials Data on Mg2NF by Materials Project

Mg2NF crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to three equivalent N3- and two equivalent F1- atoms to form a mixture of distorted corner and edge-sharing MgN3F2 square pyramids. There are two shorter (2.15 Å) and one longer (2.16 Å) Mg–N bond lengths. Both Mg–F bond lengths are 2.15 Å. N3- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 21°. F1- is bonded in a square co-planar geometry to four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg3NF3 by Materials Project

Mg3NF3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to two equivalent N3- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MgN2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Mg–N bond lengths are 2.13 Å. All Mg–F bond lengths are 2.13 Å. N3- is bonded to six equivalent Mg2+ atoms to form corner-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded in a square co-planar geometry to four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗