Materials Data on LiHg3 by Materials Project

Abstract

LiHg3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Hg atoms to form LiHg12 cuboctahedra that share corners with four equivalent LiHg12 cuboctahedra, corners with eight equivalent HgLi4Hg8 cuboctahedra, edges with eight equivalent LiHg12 cuboctahedra, faces with four equivalent LiHg12 cuboctahedra, and faces with six equivalent HgLi4Hg8 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.28 Å) Li–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Li and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.16 Å. In the second Hg site, Hg is bonded to four equivalent Li and eight equivalent Hg atoms to form distorted HgLi4Hg8 cuboctahedra that share corners with four equivalent HgLi4Hg8 cuboctahedra, corners with eight equivalent LiHg12 cuboctahedra, edges with eight equivalent HgLi4Hg8 cuboctahedra, faces with four equivalent HgLi4Hg8 cuboctahedra, and faces with six equivalent LiHg12 cuboctahedra.