Materials Data on Cr3PC by Materials Project

Abstract

Cr3PC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both Cr–C bond lengths are 2.00 Å. There are two shorter (2.40 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–P bond lengths are 2.33 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 36°. P3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.