Materials Data on Tm5Re2C7 by Materials Project

Abstract

Tm5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six C+3.14- atoms to form TmC6 octahedra that share corners with four equivalent ReC4 tetrahedra, edges with two equivalent TmC6 octahedra, edges with eight equivalent TmC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are four shorter (2.46 Å) and two longer (2.62 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to five C+3.14- atoms to form distorted TmC5 square pyramids that share corners with five equivalent TmC5 square pyramids, corners with two equivalent ReC4 tetrahedra, edges with two equivalent TmC6 octahedra, edges with four equivalent TmC5 square pyramids, and edges with two equivalent ReC4 tetrahedra. There are a spread of Tm–C bond distances ranging from 2.34–2.53 Å. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 tetrahedra that share corners with two equivalent TmC6 octahedra, corners with four equivalent TmC5 square pyramids, corners with four equivalent ReC4 tetrahedra, an edgeedge with one TmC6 octahedra, and edges with four equivalent TmC5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.05 Å) and two longer (2.13 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to four Tm3+ and two equivalent Re+3.50+ atoms to form CTm4Re2 octahedra that share corners with two equivalent CTm4Re2 octahedra and edges with eleven CTm5C octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. Both C–C bond lengths are 1.36 Å. In the third C+3.14- site, C+3.14- is bonded to five Tm3+ and one C+3.14- atom to form a mixture of edge and corner-sharing CTm5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Tm3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CTm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 3–29°.