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DOE OSTI · 1674373

Materials Data on Mn2CrI6 by Materials Project

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Abstract

I2Cr(MnI2)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one I2Cr sheet oriented in the (0, 0, 1) direction and two MnI2 sheets oriented in the (0, 0, 1) direction. In the I2Cr sheet, Cr2+ is bonded to six equivalent I1- atoms to form edge-sharing CrI6 octahedra. There are four shorter (2.80 Å) and two longer (3.10 Å) Cr–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cr2+ atoms. In each MnI2 sheet, Mn2+ is bonded to six I1- atoms to form edge-sharing MnI6 octahedra. There are a spread of Mn–I bond distances ranging from 2.89–2.97 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.

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36 MATERIALS SCIENCECr-I-Mncrystal structureMn2CrI6

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2020-05-02. Materials Data on Mn2CrI6 by Materials Project. https://doi.org/10.17188/1674373

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