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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on H4PbI3N by Materials Project

NH4PbI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonium molecule and one PbI3 framework. In the PbI3 framework, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.18 Å) and four longer (3.19 Å) Pb–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4PbI3N by Materials Project

NH4PbI3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four ammonium molecules and two PbI3 ribbons oriented in the (1, 0, 0) direction. In each PbI3 ribbon, Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.08–3.42 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗