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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag3AsS3 by Materials Project

Ag3AsS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. There are two shorter (2.46 Å) and one longer (2.79 Å) Ag–S bond lengths. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.31 Å. S2- is bonded to three equivalent Ag1+ and one As3+ atom to form distorted corner-sharing SAg3As trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsS3 by Materials Project

Ag3AsS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–2.55 Å. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.30 Å. S2- is bonded to three equivalent Ag1+ and one As3+ atom to form corner-sharing SAg3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsS3 by Materials Project

Ag3AsS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.48 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.19 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.09 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.34 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one As3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ag1+ and one As3+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsS4 by Materials Project

Ag3AsS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.60 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AsS4 tetrahedra and corners with eight AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.59 Å. As5+ is bonded to four S2- atoms to form AsS4 tetrahedra that share corners with twelve AgS4 tetrahedra. There are a spread of As–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra. In the second S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra. In the third S2- site, S2- is bonded to three Ag1+ and one As5+ atom to form corner-sharing SAg3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAsS by Materials Project

AgAsS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag3+ is bonded to one As1- and three equivalent S2- atoms to form AgAsS3 tetrahedra that share a cornercorner with one SAg3As tetrahedra and corners with six equivalent AgAsS3 tetrahedra. The Ag–As bond length is 2.63 Å. There are one shorter (2.55 Å) and two longer (2.57 Å) Ag–S bond lengths. As1- is bonded in a 4-coordinate geometry to one Ag3+, two equivalent As1-, and one S2- atom. Both As–As bond lengths are 2.59 Å. The As–S bond length is 2.25 Å. S2- is bonded to three equivalent Ag3+ and one As1- atom to form SAg3As tetrahedra that share a cornercorner with one AgAsS3 tetrahedra and corners with six equivalent SAg3As tetrahedra.

36 MATERIALS SCIENCE↗