PuZr4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Pu(1) is bonded to six equivalent C(1) atoms to form PuC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Pu(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Pu(1)C6 octahedra, corners with three equivalent Zr(2)C6 octahedra, edges with three equivalent Pu(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Zr site, Zr(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Pu(1) and three equivalent Zr(1) atoms to form CPu3Zr3 octahedra that share corners with three equivalent C(1)Pu3Zr3 octahedra, corners with three equivalent C(3)Zr6 octahedra, edges with three equivalent C(3)Zr6 octahedra, and edges with nine equivalent C(1)Pu3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second C site, C(2) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(1)Pu3Zr3 octahedra, corners with three equivalent C(2)Zr6 octahedra, edges with three equivalent C(1)Pu3Zr3 octahedra, edges with three equivalent C(2)Zr6 octahedra, and edges with six equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°.
PuZr4C5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Pu(1) is bonded to six equivalent C(1) atoms to form PuC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Pu(1)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Pu(1)-C(1) bond lengths are 2.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form ZrC6 octahedra that share corners with three equivalent Pu(1)C6 octahedra, corners with three equivalent Zr(2)C6 octahedra, edges with three equivalent Pu(1)C6 octahedra, edges with three equivalent Zr(2)C6 octahedra, and edges with six equivalent Zr(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Zr(1)-C(1) bond lengths are 2.43 Å. All Zr(1)-C(3) bond lengths are 2.33 Å. In the second Zr site, Zr(2) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. All Zr(2)-C(2) bond lengths are 2.36 Å. All Zr(2)-C(3) bond lengths are 2.39 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Pu(1) and three equivalent Zr(1) atoms to form CPu3Zr3 octahedra that share corners with three equivalent C(1)Pu3Zr3 octahedra, corners with three equivalent C(3)Zr6 octahedra, edges with three equivalent C(3)Zr6 octahedra, and edges with nine equivalent C(1)Pu3Zr3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second C site, C(2) is bonded to six equivalent Zr(2) atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Zr(1) and three equivalent Zr(2) atoms to form CZr6 octahedra that share corners with three equivalent C(1)Pu3Zr3 octahedra, corners with three equivalent C(2)Zr6 octahedra, edges with three equivalent C(1)Pu3Zr3 octahedra, edges with three equivalent C(2)Zr6 octahedra, and edges with six equivalent C(3)Zr6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°.