Materials Data on Ca6FeN5 by Materials Project

Ca6FeN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge, face, and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.73 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Fe3+ atom.