Materials Data on KIn5S8 by Materials Project

Abstract

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.