Materials Data on Tm8Rh5C12 by Materials Project

Tm8Rh5C12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 5-coordinate geometry to nine C+3.33- atoms. There are a spread of Tm–C bond distances ranging from 2.37–2.77 Å. In the second Tm3+ site, Tm3+ is bonded in a 1-coordinate geometry to nine C+3.33- atoms. There are a spread of Tm–C bond distances ranging from 2.30–2.91 Å. In the third Tm3+ site, Tm3+ is bonded to six C+3.33- atoms to form TmC6 octahedra that share corners with four CTm5C octahedra and faces with two equivalent TmC6 octahedra. The corner-sharing octahedra tilt angles range from 43–105°. There are a spread of Tm–C bond distances ranging from 2.54–2.62 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four C+3.33- atoms. There are two shorter (2.61 Å) and two longer (2.90 Å) Tm–C bond lengths. There are three inequivalent Rh+3.20+ sites. In the first Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two equivalent C+3.33- atoms. Both Rh–C bond lengths are 1.96 Å. In the second Rh+3.20+ site, Rh+3.20+ is bonded in a linear geometry to two C+3.33- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Rh–C bond lengths. In the third Rh+3.20+ site, Rh+3.20+ is bonded in a water-like geometry to two C+3.33- atoms. There are one shorter (2.09 Å) and one longer (2.28 Å) Rh–C bond lengths. There are six inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to five Tm3+ and one C+3.33- atom to form a mixture of distorted edge and corner-sharing CTm5C octahedra. The corner-sharing octahedra tilt angles range from 7–15°. The C–C bond length is 1.34 Å. In the second C+3.33- site, C+3.33- is bonded in a 4-coordinate geometry to six Tm3+, one Rh+3.20+, and one C+3.33- atom. The C–C bond length is 1.36 Å. In the third C+3.33- site, C+3.33- is bonded to five Tm3+ and one C+3.33- atom to form CTm5C octahedra that share corners with two equivalent TmC6 octahedra, corners with four equivalent CTm5C octahedra, and edges with eight CTm5C octahedra. The corner-sharing octahedra tilt angles range from 7–43°. In the fourth C+3.33- site, C+3.33- is bonded to four Tm3+, one Rh+3.20+, and one C+3.33- atom to form CTm4RhC octahedra that share a cornercorner with one CTm4RhC octahedra, corners with two equivalent TmC6 octahedra, and edges with two equivalent CTm4RhC octahedra. The corner-sharing octahedra tilt angles range from 0–105°. The C–C bond length is 1.30 Å. In the fifth C+3.33- site, C+3.33- is bonded in a 6-coordinate geometry to four Tm3+, one Rh+3.20+, and one C+3.33- atom. In the sixth C+3.33- site, C+3.33- is bonded in a 7-coordinate geometry to four Tm3+, two Rh+3.20+, and one C+3.33- atom.