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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
Rb2U2O7Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to four O and four Cl atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.42 Å. There are a spread of Rb–Cl bond distances ranging from 3.47–3.78 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.51 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.51 Å. There are two inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–2.33 Å. There are a spread of U–Cl bond distances ranging from 2.73–2.91 Å. In the second U site, U is bonded in a 3-coordinate geometry to four O and three Cl atoms. There are a spread of U–O bond distances ranging from 1.82–3.09 Å. There are a spread of U–Cl bond distances ranging from 2.69–2.81 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Rb and one U atom. In the fifth O site, O is bonded in a trigonal planar geometry to three U atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb, one U, and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a water-like geometry to one Rb and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Rb and one U atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to three Rb and one U atom. In the third Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two U atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two U atoms.