Materials Data on TiHg by Materials Project

Abstract

TiHg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Hg atoms to form distorted TiTi4Hg8 cuboctahedra that share corners with twelve equivalent TiTi4Hg8 cuboctahedra, edges with eight equivalent TiTi4Hg8 cuboctahedra, edges with sixteen equivalent HgTi8Hg4 cuboctahedra, faces with eight equivalent HgTi8Hg4 cuboctahedra, and faces with ten equivalent TiTi4Hg8 cuboctahedra. All Ti–Ti bond lengths are 3.05 Å. All Ti–Hg bond lengths are 2.97 Å. Hg is bonded to eight equivalent Ti and four equivalent Hg atoms to form distorted HgTi8Hg4 cuboctahedra that share corners with twelve equivalent HgTi8Hg4 cuboctahedra, edges with eight equivalent HgTi8Hg4 cuboctahedra, edges with sixteen equivalent TiTi4Hg8 cuboctahedra, faces with eight equivalent TiTi4Hg8 cuboctahedra, and faces with ten equivalent HgTi8Hg4 cuboctahedra. All Hg–Hg bond lengths are 3.05 Å.