Materials Data on PuZr4C5 by Materials Project

Abstract

PuZr4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu4+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pu–C bond lengths are 2.41 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent ZrC6 octahedra, edges with three equivalent PuC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.33 Å) and three longer (2.43 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.36 Å) and three longer (2.39 Å) Zr–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CPu3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second C4- site, C4- is bonded to six equivalent Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.