Materials Data on ThFe2SiC by Materials Project

Abstract

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°.