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DOE OSTI · 1268406

Materials Data on MnH12C2(NCl2)2 by Materials Project

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Abstract

(CH3NH3)2MnCl4 crystallizes in the tetragonal P4_2/ncm space group. The structure is two-dimensional and consists of eight methylammonium molecules and two MnCl4 sheets oriented in the (0, 0, 1) direction. In each MnCl4 sheet, Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Mn–Cl bond distances ranging from 2.49–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Mn2+ atoms.

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36 MATERIALS SCIENCEC-Cl-H-Mn-Ncrystal structureMnH12C2(NCl2)2

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2020-04-29. Materials Data on MnH12C2(NCl2)2 by Materials Project. https://doi.org/10.17188/1268406

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