Materials Data on Tm15C19 by Materials Project

Abstract

Tm15C19 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Tm–C bond distances ranging from 2.46–2.63 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.28–2.73 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven C+2.37- atoms. There are a spread of Tm–C bond distances ranging from 2.29–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.54–2.58 Å. In the fifth Tm3+ site, Tm3+ is bonded to six C+2.37- atoms to form a mixture of edge and corner-sharing TmC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.49 Å) and four longer (2.56 Å) Tm–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 Tm3+ atoms to form CTm6 octahedra that share corners with six CTm6 octahedra and edges with twelve CTm5C 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 Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.37- site, C+2.37- is bonded in a 6-coordinate geometry to four Tm3+ and two C+2.37- atoms. The C–C bond length is 1.34 Å. In the fourth C+2.37- site, C+2.37- is bonded to five Tm3+ and one C+2.37- atom to form distorted CTm5C octahedra that share corners with seven CTm5C octahedra and edges with eight CTm6 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 Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 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 Tm3+ atoms to form a mixture of edge and corner-sharing CTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.