Materials Data on Sc15C19 by Materials Project
Sc15C19 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.93+ sites. In the first Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.41 Å) Sc–C bond lengths. In the second Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.40–2.53 Å. In the third Sc+2.93+ site, Sc+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Sc–C bond distances ranging from 2.15–2.62 Å. In the fourth Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–C bond distances ranging from 2.32–2.45 Å. There are five inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with ten CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the second C+2.32- site, C+2.32- is bonded to five Sc+2.93+ and one C+2.32- atom to form a mixture of distorted edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four equivalent Sc+2.93+ and two equivalent C+2.32- atoms. In the fourth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with six CSc6 octahedra and edges with twelve CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°.