Materials Data on In3Bi7(Pb2S9)2 by Materials Project

Abstract

In3Bi7(Pb2S9)2 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one BiS6 octahedra and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–S bond distances ranging from 2.64–2.73 Å. In the second In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with six InS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the third In+2.33+ site, In+2.33+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.83 Å. There are four 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 2.97–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.70 Å. In the third 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 2.92–3.45 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.20 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–S bond distances ranging from 2.68–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–S bond distances ranging from 2.67–3.21 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three InS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Bi–S bond distances ranging from 2.76–2.98 Å. In the fifth 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 2.76–3.45 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–S bond distances ranging from 2.69–3.12 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–S bond distances ranging from 2.72–3.06 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three In+2.33+ and one Bi3+ atom. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form distorted SBi5Pb square pyramids that share corners with two equivalent SBi6 octahedra, edges with five SBi5Pb octahedra, and edges with two equivalent SBi5Pb square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third S2- site, S2- is bonded to six Bi3+ atoms to form a mixture of corner and edge-sharing SBi6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.33+ and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent In+2.33+, two Pb2+, and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one In+2.33+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to three In+2.33+, two equivalent Pb2+, and one Bi3+ atom. In the eleventh S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form distorted SBi5Pb octahedra that share corners with two equivalent SBi6 octahedra, edges with three SBi5Pb octahedra, and edges with two equivalent SBi5Pb square pyramids. The corner-sharing octahedral tilt angles are 2°. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In+2.33+ and two equivalent Pb2+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms.