Materials Data on Lu5(ReO6)2 by Materials Project

Abstract

Lu5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with two equivalent LuO6 octahedra, an edgeedge with one LuO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Lu–O bond distances ranging from 2.23–2.38 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.22–2.45 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent LuO7 pentagonal bipyramids, and edges with two equivalent LuO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.14 Å) and four longer (2.28 Å) Lu–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent LuO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent LuO7 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 in a 3-coordinate geometry to one Lu3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Lu3+ and one Re+4.50+ atom to form distorted OLu3Re tetrahedra that share corners with ten OLu3Re tetrahedra, a cornercorner with one OLu2Re2 trigonal pyramid, edges with three OLu3Re tetrahedra, and edges with two equivalent OLu2Re2 trigonal pyramids. In the third O2- site, O2- is bonded to two Lu3+ and two equivalent Re+4.50+ atoms to form distorted OLu2Re2 trigonal pyramids that share corners with eight OLu3Re tetrahedra, edges with four equivalent OLu3Re tetrahedra, and an edgeedge with one OLu2Re2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with ten OLu3Re tetrahedra, corners with three equivalent OLu2Re2 trigonal pyramids, and edges with four OLu3Re tetrahedra.