Materials Data on In2PbS4 by Materials Project
PbIn2S4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma 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 a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of In–S bond distances ranging from 2.58–2.74 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 49–60°. There are a spread of In–S bond distances ranging from 2.62–2.75 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.59 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Pb2+ atoms.