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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HgAu3 by Materials Project

Au3Hg is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to twelve Au+0.33- atoms to form AuAu12 cuboctahedra that share corners with six equivalent AuAu12 cuboctahedra, corners with twelve equivalent HgHg6Au6 cuboctahedra, edges with eighteen AuAu12 cuboctahedra, faces with two equivalent HgHg6Au6 cuboctahedra, and faces with eighteen AuAu12 cuboctahedra. There are six shorter (2.91 Å) and six longer (3.06 Å) Au–Au bond lengths. In the second Au+0.33- site, Au+0.33- is bonded to nine Au+0.33- and three equivalent Hg1+ atoms to form distorted AuHg3Au9 cuboctahedra that share corners with eighteen equivalent AuHg3Au9 cuboctahedra, edges with six equivalent HgHg6Au6 cuboctahedra, edges with twelve AuAu12 cuboctahedra, faces with six equivalent HgHg6Au6 cuboctahedra, and faces with fourteen AuAu12 cuboctahedra. All Au–Au bond lengths are 3.06 Å. All Au–Hg bond lengths are 3.05 Å. Hg1+ is bonded to six equivalent Au+0.33- and six equivalent Hg1+ atoms to form distorted HgHg6Au6 cuboctahedra that share corners with six equivalent HgHg6Au6 cuboctahedra, corners with twelve equivalent AuAu12 cuboctahedra, edges with six equivalent HgHg6Au6 cuboctahedra, edges with twelve equivalent AuHg3Au9 cuboctahedra, faces with six equivalent HgHg6Au6 cuboctahedra, and faces with fourteen AuAu12 cuboctahedra. All Hg–Hg bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgAu3 by Materials Project

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.

36 MATERIALS SCIENCE↗