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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag3AuS2 by Materials Project

Ag3AuS2 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Au1+ is bonded in a 2-coordinate geometry to six equivalent Ag1+ and two S2- atoms. There are three shorter (3.08 Å) and three longer (3.12 Å) Au–Ag bond lengths. Both Au–S bond lengths are 2.37 Å. Ag1+ is bonded in a 2-coordinate geometry to two equivalent Au1+, four equivalent Ag1+, and four S2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.10 Å. There are a spread of Ag–S bond distances ranging from 2.66–2.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Au1+ and six equivalent Ag1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Au1+ and six equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AuS2 by Materials Project

Ag3AuS2 is beta Tridymite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Au1+ is bonded in a linear geometry to two S2- atoms. Both Au–S bond lengths are 2.31 Å. Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Au1+ and three equivalent Ag1+ atoms to form corner-sharing SAg3Au tetrahedra. In the second S2- site, S2- is bonded to one Au1+ and three equivalent Ag1+ atoms to form corner-sharing SAg3Au tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AuS2 by Materials Project

Ag3AuS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Au1+ is bonded in a 7-coordinate geometry to five Ag1+ and two S2- atoms. There are a spread of Au–Ag bond distances ranging from 2.93–3.14 Å. Both Au–S bond lengths are 2.36 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to two equivalent Au1+, two Ag1+, and three S2- atoms. There are one shorter (2.84 Å) and one longer (2.91 Å) Ag–Ag bond lengths. There are a spread of Ag–S bond distances ranging from 2.59–2.66 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Au1+, one Ag1+, and four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.99 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two equivalent Au1+, one Ag1+, and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Au1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Au1+ and five Ag1+ atoms.

36 MATERIALS SCIENCE↗
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 AgAuS2 by Materials Project

AuAgS2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.31 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.62 Å. S2- is bonded to one Au3+, two equivalent Ag1+, and one S2- atom to form a mixture of edge and corner-sharing SAg2AuS tetrahedra. The S–S bond length is 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4AuS2 by Materials Project

AuAg4S2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Au1- is bonded to six Ag+1.25+ and two equivalent S2- atoms to form distorted AuAg6S2 hexagonal bipyramids that share corners with two equivalent AuAg6S2 hexagonal bipyramids, edges with two equivalent AuAg6S2 hexagonal bipyramids, and edges with four equivalent SAg6 octahedra. There are four shorter (2.93 Å) and two longer (3.03 Å) Au–Ag bond lengths. Both Au–S bond lengths are 2.59 Å. There are two inequivalent Ag+1.25+ sites. In the first Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to one Au1-, three Ag+1.25+, and three S2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.92–3.00 Å. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the second Ag+1.25+ site, Ag+1.25+ is bonded in a 5-coordinate geometry to two equivalent Au1-, two equivalent Ag+1.25+, and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted body-centered cubic geometry to two equivalent Au1- and six Ag+1.25+ atoms. In the second S2- site, S2- is bonded to six Ag+1.25+ atoms to form SAg6 octahedra that share edges with four equivalent AuAg6S2 hexagonal bipyramids and edges with two equivalent SAg6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2AgAu by Materials Project

Er2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Er–Au bond lengths are 3.10 Å. All Er–Ag bond lengths are 3.10 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

36 MATERIALS SCIENCE↗