Materials Data on InPb2F7 by Materials Project

Abstract

Pb2InF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In3+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of In–F bond distances ranging from 2.14–2.25 Å. There are two 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 2.50–2.96 Å. In the second 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 2.54–2.78 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and three Pb2+ atoms. In the second F1- site, F1- is bonded to one In3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FInPb3 tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one In3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and three Pb2+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one In3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded to one In3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing FInPb3 tetrahedra.