Materials Data on Pr3Cr10N11 by Materials Project

Abstract

Pr3Cr10N11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.55–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing CrN4 trigonal pyramids. There is two shorter (1.92 Å) and two longer (1.96 Å) Cr–N bond length. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There is three shorter (1.86 Å) and one longer (2.13 Å) Cr–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to two equivalent Pr3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Pr3+ and three equivalent Cr+2.40+ atoms to form distorted NPr3Cr3 octahedra that share corners with six equivalent NPr3Cr3 octahedra, edges with three equivalent NPr3Cr3 octahedra, and a faceface with one NPr6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. In the third N3- site, N3- is bonded to six equivalent Pr3+ atoms to form face-sharing NPr6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.