Materials Data on Th2Al2C3 by Materials Project
Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded to six C atoms to form a mixture of distorted corner and edge-sharing ThC6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Th–C bond distances ranging from 2.57–2.79 Å. Al is bonded in a trigonal non-coplanar geometry to three C atoms. There are one shorter (1.97 Å) and two longer (2.13 Å) Al–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. In the second C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 22–62°.
- 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:
- 1275156
- Report Number(s):
- mp-569564
- Country of Publication:
- United States
- Language:
- English
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