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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Y2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with seven MoO4 tetrahedra and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with four equivalent YO7 hexagonal pyramids. All Mo–O bond lengths are 1.79 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five equivalent YO7 hexagonal pyramids. There is three shorter (1.78 Å) and one longer (1.84 Å) Mo–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Mo6+ atom.