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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
KFe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–3.34 Å. Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one S atom. In the second O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to two equivalent K atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one S atom.