Materials Data on FeCN2 by Materials Project
FeNCN crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent N3- atoms to form edge-sharing FeN6 octahedra. All Fe–N bond lengths are 2.18 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe2+ and one C4+ atom.
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