Materials Data on In5(BiS4)3 by Materials Project

Abstract

In5(BiS4)3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.66 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.54 Å) and four longer (2.75 Å) In–S bond lengths. In the third In3+ site, In3+ 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 2.55–2.70 Å. In the fourth In3+ site, In3+ 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 48–59°. There are a spread of In–S bond distances ranging from 2.60–2.69 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.56–2.84 Å. In the sixth In3+ site, In3+ 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 2–53°. There are a spread of In–S bond distances ranging from 2.53–2.86 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.43 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.30 Å. In the third 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 2.66–3.42 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SIn2Bi3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three Bi3+ atoms. In the sixth S2- site, S2- is bonded to five In3+ atoms to form a mixture of corner and edge-sharing SIn5 square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent In3+ and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms.