Materials Data on Tm5(ReO6)2 by Materials Project

Abstract

Tm5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Tm–O bond distances ranging from 2.24–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.47 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent TmO7 pentagonal bipyramids, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.16 Å) and four longer (2.29 Å) Tm–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent TmO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TmO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (1.97 Å) and two longer (2.09 Å) Re–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tm3+ and one Re+4.50+ atom to form distorted OTm3Re tetrahedra that share corners with ten OTm4 tetrahedra, a cornercorner with one OTm2Re2 trigonal pyramid, edges with three OTm4 tetrahedra, and edges with two equivalent OTm2Re2 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with ten OTm4 tetrahedra, corners with three equivalent OTm2Re2 trigonal pyramids, and edges with four OTm4 tetrahedra. In the third O2- site, O2- is bonded to two Tm3+ and two equivalent Re+4.50+ atoms to form distorted OTm2Re2 trigonal pyramids that share corners with eight OTm4 tetrahedra, edges with four equivalent OTm3Re tetrahedra, and an edgeedge with one OTm2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Re+4.50+ atoms.