Materials Data on YMo3O8 by Materials Project

Abstract

YMo3O8 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Y–O bond distances ranging from 2.31–2.36 Å. There are three inequivalent Mo+4.33+ sites. In the first Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.06 Å) and two longer (2.11 Å) Mo–O bond lengths. In the second Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mo–O bond distances ranging from 1.99–2.04 Å. In the third Mo+4.33+ site, Mo+4.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–O bond distances ranging from 2.04–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Mo+4.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Mo+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Mo+4.33+ atoms.