DOI: 10.17188/1672688
title: Materials Data on In9Pb4Se17 by Materials Project

description: In9Pb4Se17 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–Se bond distances ranging from 2.77–2.89 Å. In the second In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–Se bond distances ranging from 2.66–3.17 Å. In the third In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–Se bond distances ranging from 2.68–3.00 Å. In the fourth In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. In the fifth In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.73 Å) and four longer (2.84 Å) In–Se bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.04–3.58 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.02–3.48 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.89+ and one Pb2+ atom to form distorted SeIn5Pb octahedra that share corners with two equivalent SeIn4Pb2 octahedra and edges with three SeIn5Pb octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.89+ atoms. In the sixth Se2- site, Se2- is bonded to four equivalent In+2.89+ and two equivalent Pb2+ atoms to form distorted SeIn4Pb2 octahedra that share corners with four equivalent SeIn5Pb octahedra and edges with four SeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one In+2.89+ and four Pb2+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three In+2.89+ and two Pb2+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms.