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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In4SnS4 by Materials Project

Sn(InS)4 is Hittorf-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight 7440-31-5 molecules and one InS framework. In the InS framework, there are two inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of In–S bond distances ranging from 2.53–2.57 Å. In the second In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All In–S bond lengths are 2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+1.50+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4SnS8 by Materials Project

SnIn4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent SnS6 octahedra and corners with nine equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.51 Å) and three longer (2.55 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.52 Å) and three longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Sn2S7)3 by Materials Project

In10(Sn2S7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.81 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.54–2.88 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.60–2.75 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.62–2.74 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.60–2.71 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of In–S bond distances ranging from 2.49–3.16 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of In–S bond distances ranging from 2.49–3.13 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of In–S bond distances ranging from 2.62–2.72 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.95 Å. In the fifteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.54–2.89 Å. In the sixteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of In–S bond distances ranging from 2.64–2.76 Å. In the seventeenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of In–S bond distances ranging from 2.60–2.77 Å. In the eighteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.66–2.70 Å. In the nineteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of In–S bond distances ranging from 2.60–2.76 Å. In the twentieth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.89 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sn–S bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–2.99 Å. In the fifth Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Sn–S bond distances ranging from 2.76–3.06 Å. In the sixth Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–72°. There are a spread of Sn–S bond distances ranging from 2.74–3.04 Å. In the seventh Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent InS6 octahedra, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sn–S bond distances ranging from 2.79–2.93 Å. In the eighth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.02 Å. In the ninth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.02 Å. In the tenth Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.73–3.18 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–3.10 Å. In the twelfth Sn2+ site, Sn2+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–71°. There are a spread of Sn–S bond distances ranging from 2.81–3.16 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the second S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the third S2- site, S2- is bonded to four Sn2+ atoms to form distorted SSn4 trigonal pyramids that share a cornercorner with one SInSn3 tetrahedra, a cornercorner with one SIn3Sn2 trigonal bipyramid, and corners with two equivalent SSn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and two equivalent Sn2+ atoms to form distorted edge-sharing SIn3Sn2 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the ninth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Sn2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the seventeenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, a cornercorner with one SSn4 trigonal pyramid, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the nineteenth S2- site, S2- is bonded in a 4-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Sn8S19 by Materials Project

In6Sn8S19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two InS6 octahedra, corners with two equivalent SnS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of In–S bond distances ranging from 2.64–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one SnS6 octahedra, corners with three InS6 octahedra, and edges with six InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. There are a spread of In–S bond distances ranging from 2.63–2.77 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.59–2.84 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four SnS6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.61–2.71 Å. There are eight inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–2.76 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.07 Å. In the third Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.73 Å) and two longer (2.74 Å) Sn–S bond lengths. In the fourth Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.21 Å. In the fifth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent InS6 octahedra, edges with two equivalent SnS6 octahedra, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Sn–S bond distances ranging from 2.53–2.68 Å. In the sixth Sn+2.50+ site, Sn+2.50+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SnS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sn–S bond distances ranging from 2.59–2.65 Å. In the seventh Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.24 Å. In the eighth Sn+2.50+ site, Sn+2.50+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.78–3.25 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn+2.50+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three In3+ and one Sn+2.50+ atom. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Sn+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Sn+2.50+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sn+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent In3+ and three Sn+2.50+ atoms to form distorted edge-sharing SIn2Sn3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Sn+2.50+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. In the fourteenth S2- site, S2- is bonded to two equivalent In3+ and two Sn+2.50+ atoms to form distorted SIn2Sn2 trigonal pyramids that share corners with two equivalent SIn6 octahedra, corners with two equivalent SIn2Sn2 trigonal pyramids, and an edgeedge with one SIn6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the seventeenth S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share corners with four SIn2Sn2 trigonal pyramids, edges with two equivalent SIn6 octahedra, and edges with two SIn2Sn2 trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to five Sn+2.50+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one In3+ and four Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In14Sn5S26 by Materials Project

In14Sn5S26 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of In–S bond distances ranging from 2.50–2.96 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of In–S bond distances ranging from 2.52–2.82 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of In–S bond distances ranging from 2.58–3.03 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of In–S bond distances ranging from 2.60–2.74 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of In–S bond distances ranging from 2.58–2.76 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–S bond distances ranging from 2.53–2.81 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of In–S bond distances ranging from 2.51–3.00 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.50–2.89 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of In–S bond distances ranging from 2.54–2.76 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–S bond distances ranging from 2.56–2.73 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–S bond distances ranging from 2.61–2.76 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–S bond distances ranging from 2.56–2.76 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–3.05 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.85–3.12 Å. In the third Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.70–3.19 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–2.98 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Sn–S bond distances ranging from 2.91–3.29 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the third S2- site, S2- is bonded to five In3+ and one Sn2+ atom to form distorted edge-sharing SIn5Sn square pyramids. In the fourth S2- site, S2- is bonded to five In3+ atoms to form edge-sharing SIn5 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and one Sn2+ atom to form SIn3Sn trigonal pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SIn3Sn trigonal pyramids, an edgeedge with one SIn5 square pyramid, and edges with two equivalent SInSn4 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two Sn2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the fifteenth S2- site, S2- is bonded to five In3+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SInSn4 trigonal bipyramids, corners with two equivalent SIn3Sn trigonal pyramids, edges with three SIn5 square pyramids, and an edgeedge with one SIn3Sn trigonal pyramid. In the sixteenth S2- site, S2- is bonded to five In3+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SInSn4 trigonal bipyramids, and edges with three SIn5 square pyramids. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the twenty-first S2- site, S2- is bonded to one In3+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share corners with two equivalent SIn5 square pyramids, edges with two equivalent SInSn4 trigonal bipyramids, and edges with two equivalent SIn3Sn trigonal pyramids. In the twenty-second S2- site, S2- is bonded to one In3+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share corners with two equivalent SIn5 square pyramids and edges with two equivalent SInSn4 trigonal bipyramids. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two Sn2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗