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DOE OSTI2020

Materials Data on Al3Au by Materials Project

AuAl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Al atoms to form a mixture of corner, edge, and face-sharing AuAl12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.87 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Au atoms to form a mixture of distorted corner and edge-sharing AlAu4 cuboctahedra. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Au by Materials Project

AuGe3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Ge atoms to form AuGe12 cuboctahedra that share corners with four equivalent AuGe12 cuboctahedra, edges with eight equivalent AuGe12 cuboctahedra, edges with sixteen equivalent GeGe8Au4 cuboctahedra, faces with four equivalent AuGe12 cuboctahedra, and faces with eight equivalent GeGe8Au4 cuboctahedra. There are four shorter (2.95 Å) and eight longer (3.07 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Au and eight Ge atoms to form distorted GeGe8Au4 cuboctahedra that share corners with twelve equivalent GeGe8Au4 cuboctahedra, edges with eight equivalent AuGe12 cuboctahedra, edges with eight equivalent GeGe8Au4 cuboctahedra, faces with four equivalent AuGe12 cuboctahedra, and faces with ten equivalent GeGe8Au4 cuboctahedra. There are four shorter (2.95 Å) and four longer (3.07 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a square co-planar geometry to four equivalent Au and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Au by Materials Project

AuGa2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Au is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Au atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAu by Materials Project

AuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded in a 6-coordinate geometry to two equivalent Au and six equivalent Sn atoms. Both Au–Au bond lengths are 2.83 Å. All Au–Sn bond lengths are 2.92 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(AuF4)2 by Materials Project

Ag(AuF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au+3.50+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–1.99 Å. Ag1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.55 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Au+3.50+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au+3.50+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au+3.50+ and one Ag1+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au+3.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiAu3 by Materials Project

Au3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+1.33+ is bonded in a see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.89 Å) and two longer (2.92 Å) Au–Si bond lengths. Si4- is bonded to twelve equivalent Au+1.33+ atoms to form a mixture of corner and face-sharing SiAu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAu3 by Materials Project

Au3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with fourteen equivalent AuAg4Au8 cuboctahedra, edges with six equivalent AgAu12 cuboctahedra, edges with twelve equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with sixteen equivalent AuAg4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.92–2.96 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Au–Ag bond lengths. Ag1+ is bonded to twelve equivalent Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with six equivalent AgAu12 cuboctahedra, corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eighteen equivalent AuAg4Au8 cuboctahedra, faces with eight equivalent AgAu12 cuboctahedra, and faces with twelve equivalent AuAg4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Au by Materials Project

AuAg3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ag atoms to form AuAg12 cuboctahedra that share corners with six equivalent AuAg12 cuboctahedra, corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eighteen equivalent AgAg8Au4 cuboctahedra, faces with eight equivalent AuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Au4 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Au–Ag bond lengths. Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with four equivalent AuAg12 cuboctahedra, corners with fourteen equivalent AgAg8Au4 cuboctahedra, edges with six equivalent AuAg12 cuboctahedra, edges with twelve equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with sixteen equivalent AgAg8Au4 cuboctahedra. There are two shorter (2.94 Å) and six longer (2.95 Å) Ag–Ag bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAu3 by Materials Project

Au3Cu is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Cu1+ atoms to form distorted AuCu4Au8 cuboctahedra that share corners with four equivalent CuAu12 cuboctahedra, corners with fourteen equivalent AuCu4Au8 cuboctahedra, edges with six equivalent CuAu12 cuboctahedra, edges with twelve equivalent AuCu4Au8 cuboctahedra, faces with four equivalent CuAu12 cuboctahedra, and faces with sixteen equivalent AuCu4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.81–2.91 Å. There are two shorter (2.85 Å) and two longer (2.88 Å) Au–Cu bond lengths. Cu1+ is bonded to twelve equivalent Au+0.33- atoms to form CuAu12 cuboctahedra that share corners with six equivalent CuAu12 cuboctahedra, corners with twelve equivalent AuCu4Au8 cuboctahedra, edges with eighteen equivalent AuCu4Au8 cuboctahedra, faces with eight equivalent CuAu12 cuboctahedra, and faces with twelve equivalent AuCu4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Au by Materials Project

AuIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent In atoms to form a mixture of distorted corner and face-sharing AuIn12 cuboctahedra. There are six shorter (3.09 Å) and six longer (3.45 Å) Au–In bond lengths. In is bonded in a distorted water-like geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Au by Materials Project

AuGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ga atoms to form a mixture of corner and face-sharing AuGa12 cuboctahedra. There are six shorter (2.81 Å) and six longer (3.15 Å) Au–Ga bond lengths. Ga is bonded in a 2-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Au by Materials Project

AuGa2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Au is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.73–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Au atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Au by Materials Project

AuZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Zn atoms to form a mixture of face and corner-sharing AuZn12 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.91 Å) Au–Zn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Au by Materials Project

AuSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing AuSn12 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.33 Å) Au–Sn bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAu by Materials Project

AuSn is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Au is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.97–3.16 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAu by Materials Project

AuAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Au–Al bond lengths are 2.79 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAu by Materials Project

AuZn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Au–Zn bond lengths are 2.77 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAu3 by Materials Project

Au3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Cu1+ atoms to form distorted AuCu4Au8 cuboctahedra that share corners with twelve equivalent AuCu4Au8 cuboctahedra, edges with eight equivalent CuAu12 cuboctahedra, edges with sixteen equivalent AuCu4Au8 cuboctahedra, faces with four equivalent CuAu12 cuboctahedra, and faces with fourteen equivalent AuCu4Au8 cuboctahedra. All Au–Au bond lengths are 2.87 Å. All Au–Cu bond lengths are 2.87 Å. Cu1+ is bonded to twelve equivalent Au+0.33- atoms to form CuAu12 cuboctahedra that share corners with twelve equivalent CuAu12 cuboctahedra, edges with twenty-four equivalent AuCu4Au8 cuboctahedra, faces with six equivalent CuAu12 cuboctahedra, and faces with twelve equivalent AuCu4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗