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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
Rb2CeCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.32–3.53 Å. Ce3+ is bonded to seven Cl1- atoms to form distorted edge-sharing CeCl7 pentagonal bipyramids. There are a spread of Ce–Cl bond distances ranging from 2.79–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Ce3+ atom to form distorted corner-sharing ClRb4Ce trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Ce3+ atoms.