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DOE OSTI · 1722300

Materials Data on H12PbC2(I3N)2 by Materials Project

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Abstract

(CH3NH3)2PbI6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pb–I bond distances ranging from 2.97–3.10 Å. There are six 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 single-bond geometry to one Pb2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Pb2+ atom.

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36 MATERIALS SCIENCEC-H-I-N-Pbcrystal structureH12PbC2(I3N)2

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2020-04-30. Materials Data on H12PbC2(I3N)2 by Materials Project. https://doi.org/10.17188/1722300

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