Materials Data on ThIr5 by Materials Project
ThIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Th and nine Ir atoms. There are six shorter (2.67 Å) and three longer (3.08 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Th and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrTh4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1205500
- Report Number(s):
- mp-312
- Country of Publication:
- United States
- Language:
- English
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