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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
(CoO6)3Te(MoO4)6 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen cobalt;hexahydrate molecules and six Te(MoO4)6 clusters. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.