Materials Data on FeSb6(Pb2Se7)2 by Materials Project

Abstract

FeSb6(Pb2Se7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six Se2- atoms to form edge-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.49–2.76 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.99–3.71 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 3.05–3.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.19 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeSb4Pb square pyramids. In the third Se2- site, Se2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeSb4Pb square pyramids. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Fe2+, one Pb2+, and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, two equivalent Pb2+, and one Sb3+ atom.