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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2AgSbS4 by Materials Project

Cs2AgSbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.83 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.20 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra, an edgeedge with one AgS4 tetrahedra, and an edgeedge with one SbS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.99 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 a spread of Sb–S bond distances ranging from 2.35–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, two equivalent Ag1+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgSb4S7 by Materials Project

CsAgSb4S7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.78–3.92 Å. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.35 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.15 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.95 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.05 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–2.96 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Ag1+, and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cs1+, two equivalent Ag1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Ag1+, and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ag9(SbS3)4 by Materials Project

Cs3Ag9(SbS3)4 crystallizes in the tetragonal I-4 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 (3.61 Å) and four longer (3.70 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–3.75 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 2.82 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 2.52–3.19 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 2.54–3.35 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two Ag1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Cs1+, three Ag1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two Cs1+, four Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ag2Sb3S8 by Materials Project

Cs3Ag2Sb3S8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.72–3.91 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share a cornercorner with one SbS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, and edges with two equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.85 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.53 Å) Sb–S bond lengths. In the third Sb+3.67+ site, Sb+3.67+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.38 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Ag1+, and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Ag1+, and one Sb+3.67+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Ag1+, and one Sb+3.67+ atom. In the fifth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. In the sixth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids.

36 MATERIALS SCIENCE↗