Materials Data on YMoO3 by Materials Project

Abstract

YMoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.33 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.10 Å) and two longer (2.14 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mo3+ atom to form a mixture of corner and edge-sharing OY3Mo tetrahedra.