Materials Data on TiAgHg2 by Materials Project

Abstract

TiAgHg2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ag and eight equivalent Hg atoms to form TiAg4Hg8 cuboctahedra that share corners with twelve equivalent TiAg4Hg8 cuboctahedra, edges with eight equivalent AgTi4Hg8 cuboctahedra, edges with sixteen equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent AgTi4Hg8 cuboctahedra, faces with six equivalent TiAg4Hg8 cuboctahedra, and faces with eight equivalent HgTi4Ag4Hg4 cuboctahedra. All Ti–Ag bond lengths are 3.11 Å. All Ti–Hg bond lengths are 3.03 Å. Ag is bonded to four equivalent Ti and eight equivalent Hg atoms to form AgTi4Hg8 cuboctahedra that share corners with twelve equivalent AgTi4Hg8 cuboctahedra, edges with eight equivalent TiAg4Hg8 cuboctahedra, edges with sixteen equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent TiAg4Hg8 cuboctahedra, faces with six equivalent AgTi4Hg8 cuboctahedra, and faces with eight equivalent HgTi4Ag4Hg4 cuboctahedra. All Ag–Hg bond lengths are 3.03 Å. Hg is bonded to four equivalent Ti, four equivalent Ag, and four equivalent Hg atoms to form distorted HgTi4Ag4Hg4 cuboctahedra that share corners with twelve equivalent HgTi4Ag4Hg4 cuboctahedra, edges with eight equivalent TiAg4Hg8 cuboctahedra, edges with eight equivalent AgTi4Hg8 cuboctahedra, edges with eight equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent TiAg4Hg8 cuboctahedra, faces with four equivalent AgTi4Hg8 cuboctahedra, and faces with ten equivalent HgTi4Ag4Hg4 cuboctahedra. All Hg–Hg bond lengths are 3.11 Å.