Materials Data on ScCrC2 by Materials Project

Abstract

ScCrC2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form ScC6 octahedra that share corners with six equivalent CSc3Cr3C pentagonal bipyramids and edges with six equivalent ScC6 octahedra. All Sc–C bond lengths are 2.40 Å. Cr3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. All Cr–C bond lengths are 2.03 Å. C3- is bonded to three equivalent Sc3+, three equivalent Cr3+, and one C3- atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with nine equivalent CSc3Cr3C pentagonal bipyramids, edges with nine equivalent CSc3Cr3C pentagonal bipyramids, and a faceface with one CSc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The C–C bond length is 1.53 Å.