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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KIn5S8 by Materials Project

KIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.32 Å) and four longer (3.78 Å) K–S bond lengths. There are three 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 octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.80 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 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 octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInS2 by Materials Project

KInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.43 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn7S8 by Materials Project

KIn7S8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.49 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.49 Å. There are twenty-one inequivalent In+2.14+ sites. In the first In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.64 Å) In–S bond lengths. In the second In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.64 Å) In–S bond lengths. In the third In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.64 Å) In–S bond lengths. In the fourth In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the sixth In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the seventh In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.69 Å. In the eighth In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.65–2.69 Å. In the ninth In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.26 Å. In the tenth In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.54–3.26 Å. In the eleventh In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) In–S bond lengths. In the twelfth In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.26 Å. In the thirteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.62 Å) In–S bond lengths. In the fourteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.57 Å) and one longer (2.62 Å) In–S bond lengths. In the fifteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) In–S bond lengths. In the sixteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.62 Å) In–S bond lengths. In the seventeenth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.12 Å. In the eighteenth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.56–3.10 Å. In the nineteenth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.11 Å. In the twentieth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.12 Å. In the twenty-first In+2.14+ site, In+2.14+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.17 Å) and two longer (3.21 Å) In–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.14+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.14+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms. In the ninth S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form distorted edge-sharing SK2In3 trigonal bipyramids. In the tenth S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to five In+2.14+ atoms to form distorted edge-sharing SIn5 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.14+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.14+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.14+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.14+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three In+2.14+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.14+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three In+2.14+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three In+2.14+ atoms. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the twenty-second S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the twenty-third S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn5S8 by Materials Project

KIn5S8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.85 Å. There are five 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 octahedral tilt angles are 48°. There are two shorter (2.65 Å) and four longer (2.66 Å) In–S bond lengths. 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 octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.58–2.81 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 octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.61–2.80 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.24 Å. In the fifth In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to one K1+ and four In3+ atoms to form distorted SKIn4 trigonal pyramids that share corners with four SKIn4 trigonal pyramids and an edgeedge with one SIn4 trigonal pyramid. In the fourth S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms.

36 MATERIALS SCIENCE↗