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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2Sb4S7 by Materials Project

Cs2Sb4S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.57–3.95 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 3.59–4.25 Å. There are four inequivalent Sb3+ sites. In the first 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 2.41–3.23 Å. In the second 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 2.49–2.78 Å. In the third 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 2.49–2.94 Å. In the fourth 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 2.39–3.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Cs1+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSbS2 by Materials Project

CsSbS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–3.94 Å. 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 2.40–3.13 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sb14S23 by Materials Project

Cs4Sb14S23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 3.52–4.01 Å. 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 3.58–4.10 Å. In the third 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 3.52–4.09 Å. In the fourth 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 3.58–4.06 Å. There are fourteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.97 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.24 Å. In the fourth 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 2.47–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. In the ninth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. There are twenty-three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 tetrahedra. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(SbS2)2 by Materials Project

Cs(SbS2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S+1.75- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S+1.75- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.96 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S+1.75- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.85 Å. There are four inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Sb3+ atoms. In the second S+1.75- site, S+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms. In the third S+1.75- site, S+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one S+1.75- atom. The S–S bond length is 2.09 Å. In the fourth S+1.75- site, S+1.75- is bonded to one Cs1+ and three Sb3+ atoms to form distorted edge-sharing SCsSb3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbS4 by Materials Project

Cs3SbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.78 Å. In the second 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 3.57–3.84 Å. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.37 Å) and one longer (2.38 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Cs1+ and one Sb5+ atom to form edge-sharing SCs5Sb octahedra. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb5S9 by Materials Project

Cs3Sb5S9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.17 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 3.59–3.93 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sb–S bond distances ranging from 2.61–2.97 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing SbS6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sb–S bond distances ranging from 2.77–2.81 Å. In the third Sb3+ site, 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 2.41–2.53 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SCs4Sb2 octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3SbS3 by Materials Project

Cs3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are three shorter (3.50 Å) and three longer (3.64 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.49 Å) and three longer (3.71 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗