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DOE OSTI · 1274407

Materials Data on CuMo3Cl7 by Materials Project

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Abstract

Mo3CuCl7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.50 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Cu–Cl bond lengths are 2.26 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom.

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36 MATERIALS SCIENCECl-Cu-Mocrystal structureCuMo3Cl7

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2020-05-28. Materials Data on CuMo3Cl7 by Materials Project. https://doi.org/10.17188/1274407

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