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DOE OSTI · 1355269

Materials Data on Mn(NCl2)2 by Materials Project

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Abstract

MnCl4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia 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 octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.39 Å) Mn–Cl bond lengths. There are two 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.

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36 MATERIALS SCIENCECl-Mn-Ncrystal structureMn(NCl2)2

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2020-07-22. Materials Data on Mn(NCl2)2 by Materials Project. https://doi.org/10.17188/1355269

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DOE OSTI2026

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