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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sn2Sb2S5 by Materials Project

Sn2Sb2S5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sn2Sb2S5 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three SnS5 square pyramids, and edges with four SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.72–3.09 Å. In the second Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent SnS5 square pyramids, corners with two equivalent SbS5 square pyramids, edges with three equivalent SbS5 square pyramids, and edges with five SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.67–2.93 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, corners with two equivalent SbS5 square pyramids, edges with three SbS5 square pyramids, and edges with five SnS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–2.89 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the second S2- site, S2- is bonded to one Sn2+ and four Sb3+ atoms to form distorted SSnSb4 square pyramids that share corners with two equivalent SSn3Sb2 square pyramids and edges with five SSnSb4 square pyramids. In the third S2- site, S2- is bonded to three equivalent Sn2+ and two equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SSn3Sb2 square pyramids. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Sn2+ and one Sb3+ atom to form distorted SSn4Sb square pyramids that share corners with two equivalent SSn3Sb2 square pyramids and edges with seven SSnSb4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5Sb2S9 by Materials Project

Sn5Sb2S9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.55–2.63 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.68–2.98 Å. In the third Sn+3.60+ site, Sn+3.60+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.61–3.04 Å. Sb is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Sn+3.60+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom. In the fourth S2- site, S2- is bonded in an octahedral geometry to four Sn+3.60+ and two equivalent Sb atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Sn+3.60+ and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4Sb6S13 by Materials Project

Sn4Sb6S13 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Sn4Sb6S13 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the fifth Sn+3.50+ site, Sn+3.50+ is bonded to five S2- atoms to form edge-sharing SnS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.73–2.84 Å. In the sixth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.61 Å) and one longer (2.80 Å) Sn–S bond lengths. In the seventh Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–3.04 Å. In the eighth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.74 Å) Sn–S bond lengths. There are twelve inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.54 Å) and one longer (2.55 Å) Sb–S bond lengths. In the second Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to three S2- atoms. All Sb–S bond lengths are 2.54 Å. In the third Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the fourth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the fifth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.79 Å. In the sixth Sb2+ site, Sb2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.60 Å) Sb–S bond lengths. In the seventh Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. In the eighth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.81 Å. In the ninth Sb2+ site, Sb2+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.82 Å. In the tenth Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the eleventh Sb2+ site, Sb2+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.62 Å) Sb–S bond lengths. In the twelfth Sb2+ site, Sb2+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.59–3.18 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sn+3.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+3.50+ and two equivalent Sb2+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb2+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Sn+3.50+ atoms. In the nineteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twentieth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Sn+3.50+ and two equivalent Sb2+ atoms. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sn+3.50+ and one Sb2+ atom. In the twenty-third S2- site, S2- is bonded in a water-like geometry to two equivalent Sb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Sn+3.50+ and two equivalent Sb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSb4S7 by Materials Project

SnSb4S7 is Stibnite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SnSb2S4 ribbon oriented in the (0, 1, 0) direction and one Sb2S3 sheet oriented in the (0, 0, 1) direction. In the SnSb2S4 ribbon, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SnS5 square pyramids, and edges with three equivalent SbS5 square pyramids. There are a spread of Sn–S bond distances ranging from 2.70–3.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.56 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SnS5 square pyramids, edges with three equivalent SnS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two equivalent Sn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SSn2Sb3 square pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Sn2+ and two equivalent Sb3+ atoms. In the Sb2S3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.29 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.87 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗