Materials Data on KHg2B by Materials Project

Abstract

KHg2B is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent B3- atoms. All K–Hg bond lengths are 3.16 Å. All K–B bond lengths are 3.16 Å. There are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to four equivalent K1+ and four equivalent Hg1+ atoms to form distorted HgK4Hg4 tetrahedra that share corners with four equivalent BK4 tetrahedra, edges with six equivalent BK4 tetrahedra, and edges with twelve equivalent HgK4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.16 Å. In the second Hg1+ site, Hg1+ is bonded to four equivalent Hg1+ atoms to form distorted corner-sharing HgHg4 tetrahedra. B3- is bonded to four equivalent K1+ atoms to form BK4 tetrahedra that share corners with four equivalent HgK4Hg4 tetrahedra, corners with twelve equivalent BK4 tetrahedra, and edges with six equivalent HgK4Hg4 tetrahedra.