Materials Data on In9Pb4S17 by Materials Project

Abstract

In9Pb4S17 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–S bond distances ranging from 2.62–2.71 Å. In the second In+2.89+ site, In+2.89+ 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 55–59°. There are a spread of In–S bond distances ranging from 2.63–2.78 Å. In the third In+2.89+ site, In+2.89+ 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 2.55–2.89 Å. In the fourth In+2.89+ site, In+2.89+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.61 Å) and four longer (2.70 Å) In–S bond lengths. In the fifth In+2.89+ site, In+2.89+ 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 0–3°. There are a spread of In–S bond distances ranging from 2.63–2.79 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.50 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.38 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded to five In+2.89+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.89+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one In+2.89+ and four Pb2+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.89+ atoms. In the ninth S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent In+2.89+ and two equivalent Pb2+ atoms.