Materials Data on RbIn3S5 by Materials Project

Abstract

RbIn3S5 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.64–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.53–3.75 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 octahedra tilt angles range from 0–15°. There are a spread of In–S bond distances ranging from 2.63–2.66 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 octahedral tilt angles are 15°. There are four shorter (2.65 Å) and two longer (2.69 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of In–S bond distances ranging from 2.57–3.08 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–68°. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of In–S bond distances ranging from 2.56–2.88 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Rb1+ and four In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to four equivalent Rb1+ and two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four In3+ atoms. In the eighth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra.