Materials Data on K2InCl5O by Materials Project

Abstract

K2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.56 Å. In is bonded in a distorted octahedral geometry to one O and five Cl atoms. The In–O bond length is 2.21 Å. There are a spread of In–Cl bond distances ranging from 2.50–2.66 Å. O is bonded in a single-bond geometry to one In atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one In atom. In the second Cl site, Cl is bonded to four equivalent K and one In atom to form a mixture of distorted edge, corner, and face-sharing ClK4In square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one In atom to form a mixture of distorted edge, corner, and face-sharing ClK4In square pyramids. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.