ScFeC2 crystallizes in the tetragonal P4/nmm space group. Sc(1) is bonded to five equivalent C(2) atoms to form a mixture of edge and corner-sharing ScC5 square pyramids. Fe(1) is bonded to four equivalent C(1) atoms to form FeC4 tetrahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Fe(1)C4 tetrahedra, and edges with four equivalent Fe(1)C4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one C(2) atom. In the second C site, C(2) is bonded to five equivalent Sc(1) and one C(1) atom to form CSc5C octahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Fe(1)C4 tetrahedra, and edges with eight equivalent C(2)Sc5C octahedra. The corner-sharing octahedral tilt angles are 1°.
ScFeC2 crystallizes in the tetragonal P4/nmm space group. Sc(1) is bonded to five equivalent C(2) atoms to form a mixture of edge and corner-sharing ScC5 square pyramids. There is one shorter (2.21 Å) and four longer (2.37 Å) Sc(1)-C(2) bond lengths. Fe(1) is bonded to four equivalent C(1) atoms to form FeC4 tetrahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Fe(1)C4 tetrahedra, and edges with four equivalent Fe(1)C4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe(1)-C(1) bond lengths are 2.03 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to four equivalent Fe(1) and one C(2) atom. The C(1)-C(2) bond length is 1.41 Å. In the second C site, C(2) is bonded to five equivalent Sc(1) and one C(1) atom to form CSc5C octahedra that share corners with four equivalent C(2)Sc5C octahedra, corners with four equivalent Fe(1)C4 tetrahedra, and edges with eight equivalent C(2)Sc5C octahedra. The corner-sharing octahedral tilt angles are 1°.