Materials Data on CrPb2F7 by Materials Project

Abstract

CrPb2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. There are two inequivalent Pb2+ sites. In the first 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 2.37–2.90 Å. In the second 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 2.44–2.75 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms.