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DOE OSTI · 1704515

Materials Data on MnNCl3 by Materials Project

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Abstract

NMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Mn–Cl bond distances ranging from 2.35–2.77 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Mn2+ and one N1+ atom.

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36 MATERIALS SCIENCECl-Mn-Ncrystal structureMnNCl3

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2020-05-03. Materials Data on MnNCl3 by Materials Project. https://doi.org/10.17188/1704515

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