Materials Data on KCdCl3O by Materials Project

Abstract

KCdOCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to two equivalent O and seven Cl atoms. Both K–O bond lengths are 3.03 Å. There are a spread of K–Cl bond distances ranging from 3.11–3.60 Å. Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.56–2.76 Å. O is bonded in an L-shaped geometry to two equivalent K atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent K and one Cd atom. In the second Cl site, Cl is bonded to two equivalent K and two equivalent Cd atoms to form distorted corner-sharing ClK2Cd2 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one K and three equivalent Cd atoms.