Materials Data on Lu3C4 by Materials Project

Abstract

Lu3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six C+2.25- atoms to form LuC6 octahedra that share corners with two equivalent LuC6 octahedra, corners with four equivalent LuC7 pentagonal bipyramids, and edges with four equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (2.54 Å) Lu–C bond lengths. In the second Lu3+ site, Lu3+ is bonded to six C+2.25- atoms to form LuC6 octahedra that share a cornercorner with one LuC6 octahedra and edges with four equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Lu–C bond distances ranging from 2.28–2.56 Å. In the third Lu3+ site, Lu3+ is bonded to seven C+2.25- atoms to form distorted LuC7 pentagonal bipyramids that share a cornercorner with one LuC6 octahedra, corners with two equivalent LuC7 pentagonal bipyramids, edges with three LuC6 octahedra, edges with two equivalent LuC7 pentagonal bipyramids, and faces with two equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Lu–C bond distances ranging from 2.42–2.68 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Lu–C bond distances ranging from 2.28–2.79 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with nine CLu6 octahedra and edges with eight CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–84°. In the second C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Lu bond lengths are 2.28 Å. In the third C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.25- site, C+2.25- is bonded to six Lu3+ atoms to form a mixture of corner and edge-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Lu bond distances ranging from 2.28–2.56 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Lu3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CLu5C octahedra. The corner-sharing octahedra tilt angles range from 3–84°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Lu3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Lu3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.