Materials Data on Tm4C7 by Materials Project

Abstract

Tm4C7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to nine C+1.71- atoms. There are a spread of Tm–C bond distances ranging from 2.40–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to seven C+1.71- atoms to form distorted TmC7 octahedra that share corners with two equivalent TmC7 octahedra, a cornercorner with one CTm4C trigonal bipyramid, and edges with five equivalent TmC7 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–C bond distances ranging from 2.45–2.96 Å. There are four inequivalent C+1.71- sites. In the first C+1.71- site, C+1.71- is bonded in a 5-coordinate geometry to five Tm3+ and one C+1.71- atom. The C–C bond length is 1.34 Å. In the second C+1.71- site, C+1.71- is bonded to four Tm3+ and one C+1.71- atom to form distorted CTm4C trigonal bipyramids that share a cornercorner with one TmC7 octahedra, a cornercorner with one CTm6 octahedra, corners with six equivalent CTm4C trigonal bipyramids, and edges with two equivalent CTm6 octahedra. The corner-sharing octahedra tilt angles range from 32–61°. The C–C bond length is 1.32 Å. In the third C+1.71- site, C+1.71- is bonded in a 6-coordinate geometry to four Tm3+ and two C+1.71- atoms. In the fourth C+1.71- site, C+1.71- is bonded to six Tm3+ atoms to form CTm6 octahedra that share corners with two equivalent CTm4C trigonal bipyramids, edges with two equivalent CTm6 octahedra, and edges with four equivalent CTm4C trigonal bipyramids.