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DOE OSTI · 1199514

Materials Data on MnTlI3 by Materials Project

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Abstract

TlMnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six I1- atoms to form edge-sharing MnI6 octahedra. There are a spread of Mn–I bond distances ranging from 2.81–2.98 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.60–3.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and three equivalent Tl1+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-Mn-TlMnTlI3

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2020-08-03. Materials Data on MnTlI3 by Materials Project. https://doi.org/10.17188/1199514

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