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DOE OSTI2020

Materials Data on Ag(AuS)2 by Materials Project

Ag(AuS)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Au+1.50+ sites. In the first Au+1.50+ site, Au+1.50+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Au–S bond lengths. In the second Au+1.50+ site, Au+1.50+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.97 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Au+1.50+ and one Ag1+ atom to form distorted corner-sharing SAgAu3 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Au+1.50+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAu2 by Materials Project

Au2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.71–2.89 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four equivalent Al atoms. There are two shorter (2.66 Å) and two longer (2.72 Å) Au–Al bond lengths. Al is bonded in a distorted q6 geometry to nine Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAu3 by Materials Project

Au3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm 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 eight Au+0.33- and four equivalent Tl1+ atoms to form distorted AuTl4Au8 cuboctahedra that share corners with twelve equivalent AuTl4Au8 cuboctahedra, edges with eight equivalent AuTl4Au8 cuboctahedra, edges with eight equivalent TlAu12 cuboctahedra, faces with four equivalent TlAu12 cuboctahedra, and faces with ten equivalent AuTl4Au8 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.11 Å) Au–Au bond lengths. All Au–Tl bond lengths are 3.11 Å. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to eight equivalent Au+0.33- and four equivalent Tl1+ atoms. All Au–Tl bond lengths are 2.97 Å. Tl1+ is bonded to twelve Au+0.33- atoms to form TlAu12 cuboctahedra that share corners with four equivalent TlAu12 cuboctahedra, edges with eight equivalent TlAu12 cuboctahedra, edges with sixteen equivalent AuTl4Au8 cuboctahedra, faces with four equivalent TlAu12 cuboctahedra, and faces with eight equivalent AuTl4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAu3 by Materials Project

Au3Ag is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm 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 eight Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.96 Å) Au–Au bond lengths. All Au–Ag bond lengths are 2.96 Å. In the second Au+0.33- site, 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 AuAg4Au8 cuboctahedra, corners with eight equivalent AgAu12 cuboctahedra, edges with twenty-four AuAg4Au8 cuboctahedra, faces with six equivalent AgAu12 cuboctahedra, and faces with twelve AuAg4Au8 cuboctahedra. All Au–Ag bond lengths are 2.94 Å. Ag1+ is bonded to twelve Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with eight equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn9Au4 by Materials Project

Au4Sn9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three Au and eight Sn atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.90–3.35 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to one Au and six Sn atoms. The Au–Au bond length is 3.26 Å. There are a spread of Au–Sn bond distances ranging from 2.96–3.43 Å. In the third Au site, Au is bonded in a 2-coordinate geometry to three Au and ten Sn atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.92–3.50 Å. In the fourth Au site, Au is bonded in a 9-coordinate geometry to one Au and nine Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.01–3.29 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to one Au and eleven Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.02–3.44 Å. In the sixth Au site, Au is bonded in a 12-coordinate geometry to two Au and ten Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.05–3.40 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Au and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Au and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.32 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Au and one Sn atom. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and four Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to three Au and one Sn atom. The Sn–Sn bond length is 3.17 Å. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and five Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Au and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.17–3.26 Å. In the eighth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and one Sn atom. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to three Au and two Sn atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to four Au and two Sn atoms. In the eleventh Sn site, Sn is bonded in a distorted single-bond geometry to three Au and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Au5 by Materials Project

Au5Zn3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are eight inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.71–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.74–2.89 Å. In the third Au site, Au is bonded in a 12-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.82–2.92 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.91 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to five Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.72–2.90 Å. In the sixth Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.93 Å) Au–Zn bond lengths. In the seventh Au site, Au is bonded to six Zn atoms to form distorted corner-sharing AuZn6 cuboctahedra. There are two shorter (2.82 Å) and four longer (2.91 Å) Au–Zn bond lengths. In the eighth Au site, Au is bonded in a 6-coordinate geometry to six Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.66–2.88 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Au atoms. In the third Zn site, Zn is bonded in a 8-coordinate geometry to eight Au atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Au atoms. In the fifth Zn site, Zn is bonded to eight Au atoms to form distorted corner-sharing ZnAu8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAu4 by Materials Project

Au4Al crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three equivalent Au and three equivalent Al atoms. There are one shorter (2.96 Å) and two longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.58 Å) and two longer (2.68 Å) Au–Al bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to ten Au atoms. There are a spread of Au–Au bond distances ranging from 2.88–2.97 Å. Al is bonded in a 6-coordinate geometry to six equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAu by Materials Project

AuAl is Modderite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Au–Al bond distances ranging from 2.64–2.76 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Au–Al bond distances ranging from 2.62–2.76 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six Au atoms. In the second Al site, Al is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlAu4 by Materials Project

Au4Al crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to nine Au and three equivalent Al atoms. There are a spread of Au–Au bond distances ranging from 2.90–3.01 Å. There are a spread of Au–Al bond distances ranging from 2.76–3.11 Å. In the second Au site, Au is bonded in a distorted trigonal planar geometry to nine equivalent Au and three equivalent Al atoms. All Au–Al bond lengths are 2.63 Å. Al is bonded to twelve Au atoms to form a mixture of distorted face and corner-sharing AlAu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Au10 by Materials Project

Au10In3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are ten inequivalent Au+0.70- sites. In the first Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.06 Å. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the second Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.97–3.06 Å. There are a spread of Au–In bond distances ranging from 2.98–3.10 Å. In the third Au+0.70- site, Au+0.70- is bonded to eight Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with fifteen AuIn4Au8 cuboctahedra, edges with five InAu12 cuboctahedra, edges with eleven AuIn4Au6 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with sixteen AuIn4Au8 cuboctahedra. There are one shorter (3.02 Å) and one longer (3.06 Å) Au–Au bond lengths. There are three shorter (2.98 Å) and one longer (3.10 Å) Au–In bond lengths. In the fourth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the fifth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.05 Å. There are a spread of Au–In bond distances ranging from 2.97–3.02 Å. In the sixth Au+0.70- site, Au+0.70- is bonded to six Au+0.70- and four In+2.33+ atoms to form distorted AuIn4Au6 cuboctahedra that share corners with five InAu12 cuboctahedra, corners with thirteen AuIn4Au8 cuboctahedra, edges with two InAu12 cuboctahedra, edges with sixteen AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.96–3.04 Å. There are a spread of Au–In bond distances ranging from 2.97–3.03 Å. In the seventh Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and two longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the eighth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. There are two shorter (2.96 Å) and one longer (3.01 Å) Au–Au bond lengths. There are two shorter (2.96 Å) and one longer (3.04 Å) Au–In bond lengths. In the ninth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with four InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with fifteen AuIn4Au8 cuboctahedra, faces with five InAu12 cuboctahedra, and faces with fourteen AuIn4Au8 cuboctahedra. Both Au–Au bond lengths are 2.96 Å. There are two shorter (2.96 Å) and one longer (3.05 Å) Au–In bond lengths. In the tenth Au+0.70- site, Au+0.70- is bonded to nine Au+0.70- and three In+2.33+ atoms to form distorted AuIn3Au9 cuboctahedra that share corners with six InAu12 cuboctahedra, corners with twelve AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with three InAu12 cuboctahedra, and faces with seventeen AuIn4Au6 cuboctahedra. All Au–In bond lengths are 3.00 Å. There are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the second In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra. In the third In+2.33+ site, In+2.33+ is bonded to twelve Au+0.70- atoms to form InAu12 cuboctahedra that share corners with two InAu12 cuboctahedra, corners with sixteen AuIn4Au8 cuboctahedra, edges with four InAu12 cuboctahedra, edges with thirteen AuIn4Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with thirteen AuIn4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAu3 by Materials Project

Au3Zn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Au sites. In the first Au site, Au is bonded in a distorted bent 120 degrees geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.74 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four equivalent Zn atoms. There are two shorter (2.79 Å) and two longer (2.80 Å) Au–Zn bond lengths. In the third Au site, Au is bonded in a distorted square co-planar geometry to four equivalent Zn atoms. All Au–Zn bond lengths are 2.87 Å. Zn is bonded in a distorted q6 geometry to ten Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdAu3 by Materials Project

PdAu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pd is bonded to twelve Au atoms to form PdAu12 cuboctahedra that share corners with four equivalent PdAu12 cuboctahedra, corners with eight equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen equivalent AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen AuPd4Au8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.93 Å) Pd–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Pd and eight Au atoms to form distorted AuPd4Au8 cuboctahedra that share corners with twelve equivalent AuPd4Au8 cuboctahedra, edges with eight equivalent PdAu12 cuboctahedra, edges with sixteen AuPd4Au8 cuboctahedra, faces with four equivalent PdAu12 cuboctahedra, and faces with fourteen AuPd4Au8 cuboctahedra. There are four shorter (2.91 Å) and four longer (2.93 Å) Au–Au bond lengths. In the second Au site, Au is bonded to four equivalent Pd and eight equivalent Au atoms to form AuPd4Au8 cuboctahedra that share corners with four equivalent AuPd4Au8 cuboctahedra, corners with eight equivalent PdAu12 cuboctahedra, edges with twenty-four AuPd4Au8 cuboctahedra, faces with six equivalent PdAu12 cuboctahedra, and faces with twelve AuPd4Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAu3 by Materials Project

LiAu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to twelve Au+0.33- atoms to form a mixture of corner, edge, and face-sharing LiAu12 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.91 Å) Li–Au bond lengths. There are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to four equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing AuLi4 cuboctahedra. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsAu3 by Materials Project

OsAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Os2- is bonded to twelve Au+0.67+ atoms to form a mixture of edge, corner, and face-sharing OsAu12 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.96 Å) Os–Au bond lengths. There are two inequivalent Au+0.67+ sites. In the first Au+0.67+ site, Au+0.67+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms. In the second Au+0.67+ site, Au+0.67+ is bonded in a distorted square co-planar geometry to four equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAu3 by Materials Project

HfAu3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Hf is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing HfAu12 cuboctahedra. There are a spread of Hf–Au bond distances ranging from 2.89–3.05 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four equivalent Hf atoms. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAu9 by Materials Project

HfAu9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to twelve Au+0.44- atoms to form HfAu12 cuboctahedra that share corners with six equivalent AuAu12 cuboctahedra, edges with four equivalent HfAu12 cuboctahedra, edges with eight AuAu12 cuboctahedra, faces with two equivalent HfAu12 cuboctahedra, and faces with two equivalent AuAu12 cuboctahedra. There are a spread of Hf–Au bond distances ranging from 2.93–2.96 Å. There are five inequivalent Au+0.44- sites. In the first Au+0.44- site, Au+0.44- is bonded to twelve Au+0.44- atoms to form AuAu12 cuboctahedra that share corners with six equivalent AuHf3Au cuboctahedra, edges with four equivalent HfAu12 cuboctahedra, edges with eight AuAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Au–Au bond lengths. In the second Au+0.44- site, Au+0.44- is bonded to twelve Au+0.44- atoms to form AuAu12 cuboctahedra that share corners with three equivalent HfAu12 cuboctahedra, corners with five AuAu12 cuboctahedra, edges with two equivalent HfAu12 cuboctahedra, edges with six AuAu12 cuboctahedra, a faceface with one HfAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.94–3.00 Å. In the third Au+0.44- site, Au+0.44- is bonded to three equivalent Hf4+ and one Au+0.44- atom to form distorted AuHf3Au cuboctahedra that share corners with fourteen AuAu12 cuboctahedra and edges with three equivalent AuHf3Au cuboctahedra. In the fourth Au+0.44- site, Au+0.44- is bonded in a distorted single-bond geometry to one Hf4+ and six Au+0.44- atoms. In the fifth Au+0.44- site, Au+0.44- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ and three Au+0.44- atoms.

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↗
DOE OSTI2020

Materials Data on MgAu5 by Materials Project

MgAu5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg2+ is bonded to twelve Au+0.40- atoms to form a mixture of edge and corner-sharing MgAu12 cuboctahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Mg–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ atoms. In the second Au+0.40- site, Au+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.

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