Materials Data on Th2CrN3 by Materials Project

Abstract

Th2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th is bonded to seven N atoms to form a mixture of distorted edge, corner, and face-sharing ThN7 pentagonal bipyramids. There are a spread of Th–N bond distances ranging from 2.46–2.61 Å. Cr is bonded in a square co-planar geometry to four N atoms. There are two shorter (1.89 Å) and two longer (2.12 Å) Cr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Th and two equivalent Cr atoms to form NTh4Cr2 octahedra that share corners with fourteen NTh4Cr2 octahedra, edges with two equivalent NTh4Cr2 octahedra, and faces with four equivalent NTh5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second N site, N is bonded to five equivalent Th and one Cr atom to form NTh5Cr octahedra that share corners with eleven NTh4Cr2 octahedra, edges with eight equivalent NTh5Cr octahedra, and faces with two equivalent NTh4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.