Pu4ZrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form PuC6 octahedra that share corners with three equivalent Pu(2)C6 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Pu(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Pu(1)C6 octahedra. The corner-sharing octahedra are not tilted. In the second Pu site, Pu(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing PuC6 octahedra. The corner-sharing octahedra are not tilted. Zr(1) is bonded to six equivalent C(3) atoms to form ZrC6 octahedra that share corners with six equivalent Pu(1)C6 octahedra, edges with six equivalent Pu(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Pu(1) and three equivalent Pu(2) atoms to form CPu6 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(2)Pu6 octahedra, edges with three equivalent C(3)Pu3Zr3 octahedra, edges with three equivalent C(2)Pu6 octahedra, and edges with six equivalent C(1)Pu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Pu(2) atoms to form a mixture of corner and edge-sharing CPu6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Pu(1) and three equivalent Zr(1) atoms to form CPu3Zr3 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(1)Pu6 octahedra, edges with three equivalent C(1)Pu6 octahedra, and edges with nine equivalent C(3)Pu3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Pu4ZrC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form PuC6 octahedra that share corners with three equivalent Pu(2)C6 octahedra, corners with three equivalent Zr(1)C6 octahedra, edges with three equivalent Pu(2)C6 octahedra, edges with three equivalent Zr(1)C6 octahedra, and edges with six equivalent Pu(1)C6 octahedra. The corner-sharing octahedra are not tilted. All Pu(1)-C(1) bond lengths are 2.49 Å. All Pu(1)-C(3) bond lengths are 2.44 Å. In the second Pu site, Pu(2) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form a mixture of corner and edge-sharing PuC6 octahedra. The corner-sharing octahedra are not tilted. All Pu(2)-C(1) bond lengths are 2.48 Å. All Pu(2)-C(2) bond lengths are 2.46 Å. Zr(1) is bonded to six equivalent C(3) atoms to form ZrC6 octahedra that share corners with six equivalent Pu(1)C6 octahedra, edges with six equivalent Pu(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedra are not tilted. All Zr(1)-C(3) bond lengths are 2.43 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Pu(1) and three equivalent Pu(2) atoms to form CPu6 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(2)Pu6 octahedra, edges with three equivalent C(3)Pu3Zr3 octahedra, edges with three equivalent C(2)Pu6 octahedra, and edges with six equivalent C(1)Pu6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to six equivalent Pu(2) atoms to form a mixture of corner and edge-sharing CPu6 octahedra. The corner-sharing octahedra are not tilted. In the third C site, C(3) is bonded to three equivalent Pu(1) and three equivalent Zr(1) atoms to form CPu3Zr3 octahedra that share corners with three equivalent C(3)Pu3Zr3 octahedra, corners with three equivalent C(1)Pu6 octahedra, edges with three equivalent C(1)Pu6 octahedra, and edges with nine equivalent C(3)Pu3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.