Materials Data on YMoO3 by Materials Project

Abstract

YMoO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.33–2.56 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent MoO5 trigonal bipyramids and edges with three equivalent MoO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent MoO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mo–O bond distances ranging from 2.12–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form distorted OYMo3 trigonal pyramids that share corners with nine OYMo3 tetrahedra, corners with three equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Mo3+ atoms to form OYMo3 tetrahedra that share corners with six equivalent OY3Mo tetrahedra, corners with six equivalent OYMo3 trigonal pyramids, and edges with three equivalent OY3Mo tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with ten OY3Mo tetrahedra, corners with four equivalent OYMo3 trigonal pyramids, and edges with four OYMo3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Mo3+ atom to form OY3Mo tetrahedra that share corners with twelve OYMo3 tetrahedra, edges with three equivalent OY3Mo tetrahedra, and edges with two equivalent OYMo3 trigonal pyramids.