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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
UO5Cl crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four UO5Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent U sites. In the first U site, U is bonded in a 2-coordinate geometry to six O and one Cl atom. There are a spread of U–O bond distances ranging from 1.79–2.69 Å. The U–Cl bond length is 3.01 Å. In the second U site, U is bonded in a 2-coordinate geometry to six O and one Cl atom. There are a spread of U–O bond distances ranging from 1.79–2.69 Å. The U–Cl bond length is 3.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.34 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.65 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two U and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two U and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.65 Å. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one U and one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one U and one O atom.