Materials Data on NaIn10CuS16 by Materials Project

NaCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Na–S bond lengths are 2.62 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve InS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Cu–S bond lengths are 2.37 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one NaS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.74 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.54 Å) and two longer (2.57 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the second S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three In3+ atoms.