Materials Data on K2SbCl5 by Materials Project

Abstract

K2SbCl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.74 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with two equivalent KCl7 pentagonal bipyramids, corners with three equivalent SbCl5 square pyramids, an edgeedge with one KCl7 pentagonal bipyramid, and edges with two equivalent SbCl5 square pyramids. There are a spread of K–Cl bond distances ranging from 3.21–3.40 Å. Sb3+ is bonded to five Cl1- atoms to form SbCl5 square pyramids that share corners with three equivalent KCl7 pentagonal bipyramids and edges with two equivalent KCl7 pentagonal bipyramids. There are a spread of Sb–Cl bond distances ranging from 2.43–2.75 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Sb3+ atom to form distorted ClK3Sb tetrahedra that share corners with five equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Sb3+ atom to form distorted ClK4Sb trigonal bipyramids that share corners with five equivalent ClK3Sb tetrahedra, corners with two equivalent ClK4Sb trigonal bipyramids, an edgeedge with one ClK3Sb tetrahedra, and an edgeedge with one ClK4Sb trigonal bipyramid. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom.