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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
Ce2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.53 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.62 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.75 Å. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with six OCe4 tetrahedra and edges with four OCe3W tetrahedra. In the fifth O2- site, O2- is bonded to three Ce3+ and one W6+ atom to form a mixture of edge and corner-sharing OCe3W tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one W6+ 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