Materials Data on Pu4ZrC5 by Materials Project

Abstract

Pu4ZrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu4+ sites. In the first Pu4+ site, Pu4+ is bonded to six C4- atoms to form PuC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.44 Å) and three longer (2.49 Å) Pu–C bond lengths. In the second Pu4+ site, Pu4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing PuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.46 Å) and three longer (2.48 Å) Pu–C bond lengths. Zr4+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent PuC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.43 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Pu4+ atoms to form a mixture of edge and corner-sharing CPu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Pu4+ atoms to form a mixture of edge and corner-sharing CPu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CPu3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.