Materials Data on Sc5Re2C7 by Materials Project

Abstract

Sc5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded to five C+2.86- atoms to form ScC5 square pyramids that share corners with five equivalent ScC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with four equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Sc–C bond distances ranging from 2.26–2.40 Å. In the second Sc+2.80+ site, Sc+2.80+ is bonded to six C+2.86- atoms to form ScC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with eight equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.29 Å) and two longer (2.55 Å) Sc–C bond lengths. Re3+ is bonded to four C+2.86- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one ScC6 octahedra, and edges with four equivalent ScC5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.01 Å) and two longer (2.08 Å) Re–C bond lengths. There are four inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded in a linear geometry to two equivalent C+2.86- atoms. Both C–C bond lengths are 1.36 Å. In the second C+2.86- site, C+2.86- is bonded to four equivalent Sc+2.80+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CSc4Re2 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. In the third C+2.86- site, C+2.86- is bonded to five Sc+2.80+ and one C+2.86- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.86- site, C+2.86- is bonded to four Sc+2.80+ and two equivalent Re3+ atoms to form CSc4Re2 octahedra that share corners with two equivalent CSc4Re2 octahedra and edges with eleven CSc5C octahedra. The corner-sharing octahedral tilt angles are 0°.