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Materials Data on RbAg2SbS4 by Materials Project

RbAg2SbS4 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.53 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.74 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. All Sb–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rb1+, two equivalent Ag1+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing SRb2Ag2Sb trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ag1+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb2AgSbS4 by Materials Project

Rb2AgSbS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.88 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.77 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and an edgeedge with one AgS4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.39 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+, one Ag1+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Rb3Ag9(SbS3)4 by Materials Project

Rb3Ag9(SbS3)4 crystallizes in the tetragonal I-4 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 (3.49 Å) and four longer (3.61 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.67 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.83 Å. 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 2.52–3.17 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–3.34 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two Rb1+, four Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Rb1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗