Materials Data on HgAu3 by Materials Project

Abstract

Au3Hg is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to eight Au+0.33- and four equivalent Hg1+ atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent HgAu12 cuboctahedra, corners with fourteen AuHg4Au8 cuboctahedra, edges with six equivalent HgAu12 cuboctahedra, edges with twelve AuHg4Au8 cuboctahedra, faces with four equivalent HgAu12 cuboctahedra, and faces with sixteen AuHg4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.98–3.04 Å. There are two shorter (3.00 Å) and two longer (3.01 Å) Au–Hg bond lengths. In the second Au+0.33- site, Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Hg1+ atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent HgAu12 cuboctahedra, corners with fourteen AuHg4Au8 cuboctahedra, edges with six equivalent HgAu12 cuboctahedra, edges with twelve equivalent AuHg4Au8 cuboctahedra, faces with four equivalent HgAu12 cuboctahedra, and faces with sixteen AuHg4Au8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.01 Å) Au–Hg bond lengths. In the third Au+0.33- site, Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Hg1+ atoms to form distorted AuHg4Au8 cuboctahedra that share corners with four equivalent HgAu12 cuboctahedra, corners with fourteen AuHg4Au8 cuboctahedra, edges with six equivalent HgAu12 cuboctahedra, edges with twelve equivalent AuHg4Au8 cuboctahedra, faces with four equivalent HgAu12 cuboctahedra, and faces with sixteen AuHg4Au8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.01 Å) Au–Hg bond lengths. Hg1+ is bonded to twelve Au+0.33- atoms to form HgAu12 cuboctahedra that share corners with six equivalent HgAu12 cuboctahedra, corners with twelve AuHg4Au8 cuboctahedra, edges with eighteen AuHg4Au8 cuboctahedra, faces with eight equivalent HgAu12 cuboctahedra, and faces with twelve AuHg4Au8 cuboctahedra.