Materials Data on ScFeC2 by Materials Project
ScFeC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded to five equivalent C3- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.21 Å) and four longer (2.37 Å) Sc–C bond lengths. Fe3+ is bonded to four equivalent C3- atoms to form FeC4 tetrahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with four equivalent FeC4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–C bond lengths are 2.03 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four equivalent Fe3+ and one C3- atom. The C–C bond length is 1.41 Å. In the second C3- site, C3- is bonded to five equivalent Sc3+ and one C3- atom to form CSc5C octahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with eight equivalent CSc5C octahedra. The corner-sharing octahedral tilt angles are 1°.