Materials Data on Tm3C4 by Materials Project

Abstract

Tm3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.25- atoms to form TmC6 octahedra that share corners with two equivalent TmC6 octahedra, corners with four equivalent TmC7 pentagonal bipyramids, and edges with four equivalent TmC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.56 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to six C+2.25- atoms to form TmC6 octahedra that share a cornercorner with one TmC6 octahedra and edges with four equivalent TmC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.30–2.58 Å. In the third Tm3+ site, Tm3+ is bonded to seven C+2.25- atoms to form distorted TmC7 pentagonal bipyramids that share a cornercorner with one TmC6 octahedra, corners with two equivalent TmC7 pentagonal bipyramids, edges with three TmC6 octahedra, edges with two equivalent TmC7 pentagonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–C bond distances ranging from 2.45–2.71 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Tm–C bond distances ranging from 2.31–2.80 Å. There are nine inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with nine CTm6 octahedra and edges with eight CTm5C 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 Tm3+ atoms to form a mixture of corner and edge-sharing CTm6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both C–Tm bond lengths are 2.31 Å. In the third C+2.25- site, C+2.25- is bonded to six Tm3+ atoms to form a mixture of corner and edge-sharing CTm6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+2.25- site, C+2.25- is bonded to six Tm3+ atoms to form a mixture of corner and edge-sharing CTm6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of C–Tm bond distances ranging from 2.31–2.58 Å. In the fifth C+2.25- site, C+2.25- is bonded to six Tm3+ atoms to form a mixture of corner and edge-sharing CTm6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of C–Tm bond distances ranging from 2.31–2.58 Å. In the sixth C+2.25- site, C+2.25- is bonded to six Tm3+ atoms to form a mixture of corner and edge-sharing CTm6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of C–Tm bond distances ranging from 2.31–2.58 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Tm3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CTm5C octahedra. The corner-sharing octahedra tilt angles range from 3–84°. The C–C bond length is 1.35 Å. In the eighth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Tm3+ and two equivalent C+2.25- atoms. In the ninth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Tm3+ and one C+2.25- atom. The C–C bond length is 1.31 Å.