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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
(K2Mo(SO5)2)2Br crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K2Mo(SO5)2 framework. In the K2Mo(SO5)2 framework, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. Mo+4.50+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.04 Å. S+5.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo+4.50+, and one S+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+5.50+ atom.