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DOE OSTI2020

Materials Data on Hg3Au by Materials Project

AuHg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Hg atoms to form AuHg12 cuboctahedra that share corners with twelve equivalent AuHg12 cuboctahedra, edges with twenty-four equivalent HgHg8Au4 cuboctahedra, faces with six equivalent AuHg12 cuboctahedra, and faces with twelve equivalent HgHg8Au4 cuboctahedra. All Au–Hg bond lengths are 3.19 Å. Hg is bonded to four equivalent Au and eight equivalent Hg atoms to form distorted HgHg8Au4 cuboctahedra that share corners with twelve equivalent HgHg8Au4 cuboctahedra, edges with eight equivalent AuHg12 cuboctahedra, edges with sixteen equivalent HgHg8Au4 cuboctahedra, faces with four equivalent AuHg12 cuboctahedra, and faces with fourteen equivalent HgHg8Au4 cuboctahedra. All Hg–Hg bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Hg3Au by Materials Project

AuHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two AuHg3 sheets oriented in the (0, 0, 1) direction. Au is bonded in a hexagonal planar geometry to six equivalent Hg atoms. All Au–Hg bond lengths are 2.97 Å. Hg is bonded in a distorted hexagonal planar geometry to two equivalent Au and four equivalent Hg atoms. There are two shorter (2.96 Å) and two longer (2.99 Å) Hg–Hg bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HgAu4 by Materials Project

Au4Hg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded to nine Au+0.50- and three equivalent Hg2+ atoms to form a mixture of distorted edge, corner, and face-sharing AuHg3Au9 cuboctahedra. There are three shorter (2.90 Å) and six longer (3.06 Å) Au–Au bond lengths. All Au–Hg bond lengths are 3.03 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are three shorter (2.89 Å) and six longer (3.06 Å) Au–Au bond lengths. In the third Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are three shorter (2.90 Å) and six longer (3.06 Å) Au–Au bond lengths. In the fourth Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.89–3.06 Å. In the fifth Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of edge, corner, and face-sharing AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.89–3.06 Å. Hg2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms.

36 MATERIALS SCIENCE↗