Materials Data on In4Bi2S9 by Materials Project

Abstract

In4Bi2S9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 52°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–S bond distances ranging from 2.55–2.88 Å. In the third In3+ site, In3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.47–3.24 Å. In the fourth 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 52–57°. There are a spread of In–S bond distances ranging from 2.57–2.80 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.60–2.97 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the fifth S2- site, S2- is bonded to two equivalent In3+ and three equivalent Bi3+ atoms to form distorted edge-sharing SIn2Bi3 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted trigonal planar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two In3+ and two equivalent Bi3+ atoms.