Materials Data on K4Hg3Ge20 by Materials Project

Abstract

K4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All K–Hg bond lengths are 3.93 Å. All K–Ge bond lengths are 3.76 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.52 Å) and twelve longer (3.58 Å) K–Ge bond lengths. Hg is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing HgK4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one K and four Ge atoms. There are three shorter (2.54 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three K, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.