Materials Data on Y5(MoO6)2 by Materials Project

Abstract

Y5Mo2O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with four equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.23 Å) and four longer (2.34 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.52 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO6 octahedra, an edgeedge with one YO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Y–O bond distances ranging from 2.30–2.47 Å. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent YO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.95–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Mo+4.50+ atoms to form distorted OY2Mo2 trigonal pyramids that share corners with eight OY4 tetrahedra, edges with four equivalent OY3Mo tetrahedra, and an edgeedge with one OY2Mo2 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo+4.50+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with ten OY4 tetrahedra, corners with three equivalent OY2Mo2 trigonal pyramids, and edges with four OY4 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo+4.50+ atom to form distorted OY3Mo tetrahedra that share corners with ten OY4 tetrahedra, a cornercorner with one OY2Mo2 trigonal pyramid, edges with three OY4 tetrahedra, and edges with two equivalent OY2Mo2 trigonal pyramids.