Materials Data on K3(PbCl4)2 by Materials Project

K3(PbCl4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.20–3.25 Å. In the second K site, K is bonded to six Cl atoms to form KCl6 octahedra that share edges with four KCl6 octahedra and edges with four PbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.28 Å. In the third K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.15–3.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.85–2.98 Å. In the second Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.72–2.82 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to three K and one Pb atom. In the second Cl site, Cl is bonded to three K and one Pb atom to form corner-sharing ClK3Pb trigonal pyramids. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Pb atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Pb atoms.