Electron charge density study on the bonding nature in MoO3

The accurate electron charge density distributions of MoO3 have been investigated by analyzing the synchrotron radiation X-ray powder diffraction data using the MEM (Maximum Entropy Method)/Rietveld method. The covalent bonding is observed only on the five Mo-O bonds, while six O atoms surround the...

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Bibliographic Details
Published in:Journal of the Physical Society of Japan 2003-11, Vol.72 (11), p.2811-2815
Main Authors: KUROIWA, Yoshihiro, SATO, Nobufumi, SAWADA, Akikatsu, NEGISHI, Saiko, NEGISHI, Hiroshi, AOYAGI, Shinobu
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Crystal binding
cohesive energy
Crystalline state (including molecular motions in solids)
Exact sciences and technology
Physics
Structure of solids and liquids
crystallography
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Summary:The accurate electron charge density distributions of MoO3 have been investigated by analyzing the synchrotron radiation X-ray powder diffraction data using the MEM (Maximum Entropy Method)/Rietveld method. The covalent bonding is observed only on the five Mo-O bonds, while six O atoms surround the Mo atom. Turning attention to the covalent bonding network, the crystal structure of MoO3 is regarded as a two-dimensional mono-layer structure consisting of the distorted Mo-O5 pyramids. The ionic state of the Mo atom is estimated to be +3.0(1) and those of three O atoms are -1.6(1), -0.7(1), -0.8(1) by counting number of electrons around these atoms, which coincide with the results of theoretical studies.
ISSN:0031-9015
1347-4073
DOI:10.1143/JPSJ.72.2811