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DOE OSTI · 1280884

Materials Data on Mo6PbBr14 by Materials Project

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Abstract

Mo6PbBr14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one PbBr6 octahedra and edges with four equivalent MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Br bond distances ranging from 2.61–2.66 Å. Pb2+ is bonded to six equivalent Br1- atoms to form PbBr6 octahedra that share corners with six equivalent MoBr5 square pyramids. All Pb–Br bond lengths are 3.10 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Pb2+ atom.

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36 MATERIALS SCIENCEBr-Mo-Pbcrystal structureMo6PbBr14

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2020-04-29. Materials Data on Mo6PbBr14 by Materials Project. https://doi.org/10.17188/1280884

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