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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsAg3S2 by Materials Project

CsAg3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.74 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.60 Å) and one longer (2.66 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.63 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.49 Å) and one longer (2.58 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAg7S4 by Materials Project

CsAg7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.67 Å) and four longer (3.70 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.69 Å) and four longer (3.76 Å) Cs–S bond lengths. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.42 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–3.14 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.65 Å. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.66 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two Cs1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗