Materials Data on PrThCN by Materials Project

Abstract

ThPrCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Th4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ThC3N3 octahedra that share corners with six equivalent PrC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent PrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Th–C bond lengths are 2.60 Å. All Th–N bond lengths are 2.58 Å. Pr3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form PrC3N3 octahedra that share corners with six equivalent ThC3N3 octahedra, edges with six equivalent ThC3N3 octahedra, and edges with six equivalent PrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Pr–C bond lengths are 2.71 Å. All Pr–N bond lengths are 2.72 Å. C4- is bonded to three equivalent Th4+ and three equivalent Pr3+ atoms to form CPr3Th3 octahedra that share corners with six equivalent NPr3Th3 octahedra, edges with six equivalent CPr3Th3 octahedra, and edges with six equivalent NPr3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. N3- is bonded to three equivalent Th4+ and three equivalent Pr3+ atoms to form NPr3Th3 octahedra that share corners with six equivalent CPr3Th3 octahedra, edges with six equivalent CPr3Th3 octahedra, and edges with six equivalent NPr3Th3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.