Materials Data on CuMo3Br7 by Materials Project
Mo3CuBr7 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Br1- atoms. All Cu–Br bond lengths are 2.40 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Mo2+ and one Cu1+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms.
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