Materials Data on Lu15C19 by Materials Project

Abstract

Lu15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Lu–C bond distances ranging from 2.44–2.61 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Lu–C bond distances ranging from 2.26–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Lu–C bond distances ranging from 2.26–2.74 Å. In the fourth Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.51–2.56 Å. In the fifth Lu3+ site, Lu3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing LuC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.47 Å) and four longer (2.53 Å) Lu–C bond lengths. There are six inequivalent C+2.37- sites. In the first C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with six CLu6 octahedra and edges with twelve CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C+2.37- site, C+2.37- is bonded to five Lu3+ and one C+2.37- atom to form distorted CLu5C octahedra that share corners with seven CLu5C octahedra and edges with eight CLu6 octahedra. The corner-sharing octahedra tilt angles range from 1–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Lu3+ and two C+2.37- atoms. The C–C bond length is 1.35 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Lu3+ and one C+2.37- atom to form distorted CLu5C octahedra that share corners with seven CLu5C octahedra and edges with eight CLu6 octahedra. The corner-sharing octahedra tilt angles range from 2–91°. In the fifth C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the sixth C+2.37- site, C+2.37- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.