Materials Data on H3PbCI3NF3 by Materials Project

Abstract

PbCNH3I3F3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Pb–I bond distances ranging from 3.09–3.39 Å. C4+ is bonded to one N3- and three F1- atoms to form CNF3 tetrahedra that share corners with four equivalent IPb2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. The C–N bond length is 1.49 Å. All C–F bond lengths are 1.34 Å. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Pb2+ and four F1- atoms to form distorted IPb2F4 octahedra that share corners with four equivalent IPb2F4 octahedra and corners with four equivalent CNF3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–60°. There are a spread of I–F bond distances ranging from 3.64–3.75 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two F1- atoms. There are one shorter (3.65 Å) and one longer (3.66 Å) I–F bond lengths. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and two I1- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and two equivalent I1- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ and two I1- atoms.