Materials Data on LiYMo3O8 by Materials Project

Abstract

LiYMo3O8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent YO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.77 Å) and three longer (1.94 Å) Li–O bond length. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent MoO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (2.36 Å) and three longer (2.37 Å) Y–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent MoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two equivalent Mo4+ atoms.