Materials Data on Cr3PN by Materials Project

Abstract

Cr3PN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted bent 150 degrees geometry to two equivalent P3- and two equivalent N3- atoms. Both Cr–P bond lengths are 2.37 Å. Both Cr–N bond lengths are 1.86 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted water-like geometry to three equivalent P3- and two equivalent N3- atoms. There are one shorter (2.42 Å) and two longer (2.43 Å) Cr–P bond lengths. Both Cr–N bond lengths are 2.01 Å. P3- is bonded in a 8-coordinate geometry to eight Cr2+ atoms. N3- is bonded to six Cr2+ atoms to form a mixture of edge and corner-sharing NCr6 octahedra. The corner-sharing octahedral tilt angles are 35°.