Materials Data on Ca2FeN2 by Materials Project

Abstract

Ca2FeN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.45–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.34–2.54 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.81–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Fe2+ atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–37°.