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DOE OSTI · 1318908

Materials Data on MoO3 by Materials Project

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Abstract

MoO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

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36 MATERIALS SCIENCEcrystal structureMo-OMoO3

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2020-05-03. Materials Data on MoO3 by Materials Project. https://doi.org/10.17188/1318908

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