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DOE OSTI · 1704134

Materials Data on H4PbI3N by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCEcrystal structureH-I-N-PbH4PbI3N

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2020-04-29. Materials Data on H4PbI3N by Materials Project. https://doi.org/10.17188/1704134

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