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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
Na2U(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.59 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.86 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Mo6+ atom.
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
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