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DOE OSTI · 1653405

Materials Data on FeH12C2(NCl2)2 by Materials Project

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Abstract

(CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

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36 MATERIALS SCIENCEC-Cl-Fe-H-Ncrystal structureFeH12C2(NCl2)2

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2020-05-01. Materials Data on FeH12C2(NCl2)2 by Materials Project. https://doi.org/10.17188/1653405

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