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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
K2YCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.43 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.70–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and one Y3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4Y trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms.