Materials Data on Cr6C3N by Materials Project

Abstract

Cr6C3N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to three C4- and one N3- atom to form corner-sharing CrC3N tetrahedra. All Cr–C bond lengths are 1.97 Å. The Cr–N bond length is 1.93 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.98–2.36 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to three equivalent C4- and two equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.46 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form CCr6 octahedra that share corners with two equivalent NCr6 octahedra and edges with two equivalent CCr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded to six Cr+2.50+ atoms to form NCr6 octahedra that share corners with two equivalent CCr6 octahedra and edges with two equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 55°.