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DOE OSTI · 1201959

Materials Data on Hg(Mo3Cl7)2 by Materials Project

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Abstract

Hg(Mo3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one HgCl6 octahedra and edges with four equivalent MoCl5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent MoCl5 square pyramids. All Hg–Cl bond lengths are 2.74 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.

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36 MATERIALS SCIENCECl-Hg-Mocrystal structureHg(Mo3Cl7)2

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2020-05-30. Materials Data on Hg(Mo3Cl7)2 by Materials Project. https://doi.org/10.17188/1201959

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36 MATERIALS SCIENCE↗