Materials Data on PuU4C5 by Materials Project
PuU4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent C4- atoms to form PuC6 octahedra that share corners with six equivalent UC6 octahedra, edges with six equivalent PuC6 octahedra, and edges with six equivalent UC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pu–C bond lengths are 2.52 Å. There are two inequivalent U+4.25+ sites. In the first U+4.25+ site, U+4.25+ is bonded to six C4- atoms to form UC6 octahedra that share corners with three equivalent PuC6 octahedra, corners with three equivalent UC6 octahedra, edges with three equivalent PuC6 octahedra, and edges with nine UC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.46 Å) and three longer (2.52 Å) U–C bond lengths. In the second U+4.25+ site, U+4.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing UC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–C bond lengths are 2.52 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent U+4.25+ atoms to form a mixture of edge and corner-sharing CPu3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six equivalent U+4.25+ atoms to form a mixture of edge and corner-sharing CU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to six U+4.25+ atoms to form a mixture of edge and corner-sharing CU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.