Materials Data on Cr6C3N by Materials Project

Abstract

Cr6C3N crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Cr–C bond length. In the second Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent C4- and two equivalent N3- atoms to form corner-sharing CrC2N2 tetrahedra. Both Cr–C bond lengths are 1.99 Å. Both Cr–N bond lengths are 1.94 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.13 Å) Cr–C bond lengths. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to three C4- and two equivalent N3- atoms. There are two shorter (1.98 Å) and one longer (2.39 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded in a 6-coordinate geometry to six Cr+2.50+ atoms.