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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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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container_issue 11
container_start_page 2811
container_title Journal of the Physical Society of Japan
container_volume 72
creator KUROIWA, Yoshihiro
SATO, Nobufumi
SAWADA, Akikatsu
NEGISHI, Saiko
NEGISHI, Hiroshi
AOYAGI, Shinobu
description 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.
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source American Institute of Physics:Jisc Collections:Transitional Journals Agreement 2021-23 (Reading list)
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
title Electron charge density study on the bonding nature in MoO3
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