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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbAg3S2 by Materials Project

RbAg3S2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one RbAg3S2 sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.33 Å) and two longer (3.47 Å) Rb–S bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.90 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.55 Å) and one longer (2.87 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.98 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and five Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg5S3 by Materials Project

RbAg5S3 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form face-sharing RbS6 octahedra. There are three shorter (3.38 Å) and three longer (3.40 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent S2- atoms to form face-sharing RbS6 octahedra. All Rb–S bond lengths are 3.38 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg7S4 by Materials Project

RbAg7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.60 Å) and four longer (3.68 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.58 Å) and four longer (3.61 Å) Rb–S bond lengths. There are four inequivalent Ag1+ sites. In the first 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 2.62–2.67 Å. In the second 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 2.53–2.66 Å. In the third 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 2.50–3.14 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to two Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two Rb1+ and five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ag4S3 by Materials Project

Rb2Ag4S3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of Rb–S bond distances ranging from 3.44–3.52 Å. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing RbS6 octahedra. The corner-sharing octahedra tilt angles range from 39–67°. There are a spread of Rb–S bond distances ranging from 3.37–3.50 Å. There are four 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 (2.56 Å) and one longer (2.66 Å) Ag–S bond lengths. In the second 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 2.53–3.19 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.55 Å) and two longer (2.75 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.49 Å) and one longer (2.73 Å) Ag–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Rb1+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to five Rb1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg3S2 by Materials Project

RbAg3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.68 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.53 Å) and two longer (2.63 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a bent 120 degrees geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.28 Å. In the third 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 (2.68 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and six Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and four Ag1+ atoms.

36 MATERIALS SCIENCE↗