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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(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.37 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.43 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Mo6+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one C4+ atom.
K2Mo2C4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.07 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.26 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Mo6+ atom.