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DOE OSTI · 1203834

Materials Data on CuMo3I7 by Materials Project

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Abstract

Mo3CuI7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.93 Å. In the second Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.89 Å. In the third Mo2+ site, Mo2+ is bonded to five I1- atoms to form edge-sharing MoI5 square pyramids. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Cu1+ is bonded in a trigonal planar geometry to three I1- atoms. There are a spread of Cu–I bond distances ranging from 2.53–2.56 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the fifth I1- site, I1- is bonded in a 11-coordinate geometry to three Mo2+ atoms. In the sixth I1- site, I1- is bonded in a water-like geometry to one Mo2+ and one Cu1+ atom. In the seventh I1- site, I1- is bonded in a 12-coordinate geometry to three Mo2+ atoms.

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36 MATERIALS SCIENCEcrystal structureCu-I-MoCuMo3I7

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2020-05-02. Materials Data on CuMo3I7 by Materials Project. https://doi.org/10.17188/1203834

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