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Results for “C-Fe-Si-Th”

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DOE OSTI2020

Materials Data on ThFe2SiC by Materials Project

ThFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. All Th–Si bond lengths are 3.03 Å. All Th–C bond lengths are 2.66 Å. Fe2+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.42 Å. The Fe–C bond length is 1.80 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Th4+ and six equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing CTh4Fe2 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Th2Fe2Si2C by Materials Project

Th2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Th–Si bond distances ranging from 3.03–3.13 Å. Both Th–C bond lengths are 2.65 Å. Fe2+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.33 Å. The Fe–C bond length is 1.81 Å. Si4- is bonded in a 8-coordinate geometry to five equivalent Th4+ and three equivalent Fe2+ atoms. C4- is bonded to four equivalent Th4+ and two equivalent Fe2+ atoms to form distorted edge-sharing CTh4Fe2 octahedra.

36 MATERIALS SCIENCE↗