Materials Data on KHg11 by Materials Project

Abstract

KHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form KHg12 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and corners with eight equivalent KHg12 cuboctahedra. All K–Hg bond lengths are 3.93 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are three shorter (3.17 Å) and three longer (3.24 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded to twelve Hg atoms to form distorted HgHg12 cuboctahedra that share corners with twelve equivalent KHg12 cuboctahedra. All Hg–Hg bond lengths are 3.41 Å. In the third Hg site, Hg is bonded in a 10-coordinate geometry to two equivalent K and eight Hg atoms. There are two shorter (3.22 Å) and four longer (3.31 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. All Hg–Hg bond lengths are 3.41 Å. In the fifth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. There are four shorter (3.31 Å) and three longer (3.41 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 1-coordinate geometry to one K and nine Hg atoms. The Hg–K bond length is 3.93 Å. There are four shorter (3.31 Å) and four longer (3.41 Å) Hg–Hg bond lengths.