Materials Data on KICl2 by Materials Project
KICl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.63 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.36 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) I–Cl bond lengths. In the second I site, I is bonded in a linear geometry to two Cl atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) I–Cl bond lengths. 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 I atom. In the second Cl site, Cl is bonded to three K and one I atom to form a mixture of distorted edge and corner-sharing ClK3I tetrahedra. In the third Cl site, Cl is bonded to three K and one I atom to form a mixture of edge and corner-sharing ClK3I trigonal pyramids. In the fourth Cl site, Cl is bonded to three K and one I atom to form a mixture of edge and corner-sharing ClK3I tetrahedra.