Materials Data on FeSb6(Pb2S7)2 by Materials Project

Abstract

FePb4Sb6S14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.69 Å. There are two 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 2.97–3.61 Å. In the second 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 2.89–3.46 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.13 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.07 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.19 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Fe2+, one Pb2+, and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, two equivalent Pb2+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. In the sixth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.