Materials Data on Ca3FeN3 by Materials Project
Ca3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.63 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.76 Å. N3- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 15–48°.
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