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DOE OSTI2020

Materials Data on ThCo5 by Materials Project

ThCo5 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one ThCo5 sheet oriented in the (0, 0, 1) direction. Th is bonded in a hexagonal planar geometry to six Co atoms. There are two shorter (3.48 Å) and four longer (3.49 Å) Th–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a trigonal planar geometry to three Co atoms. All Co–Co bond lengths are 2.02 Å. In the second Co site, Co is bonded in a square co-planar geometry to two equivalent Th and two equivalent Co atoms. In the third Co site, Co is bonded in a square co-planar geometry to two equivalent Th and two equivalent Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ThCo5 by Materials Project

ThCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.85 Å) and twelve longer (3.19 Å) Th–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTh3Co9 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.85 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four equivalent Th and eight Co atoms to form CoTh4Co8 cuboctahedra that share corners with twenty-four CoTh3Co9 cuboctahedra, edges with ten equivalent CoTh4Co8 cuboctahedra, and faces with twenty-two CoTh3Co9 cuboctahedra. All Co–Co bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗