Materials Data on Fe3Pb8F24 by Materials Project

Abstract

Fe3Pb8F24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 2.02–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.43–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.82 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.81 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.67+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms.