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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th(AlC)4 by Materials Project

Th(AlC)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All Th–C bond lengths are 2.76 Å. Al3+ is bonded to four equivalent C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are a spread of Al–C bond distances ranging from 1.98–2.12 Å. C4- is bonded in a 6-coordinate geometry to two equivalent Th4+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗