Hexagonal LiMoO/sub 2/: A close-packed layered structure with infinite Mo-Mo-bonded sheets
Journal Article
·
· Inorg. Chem.; (United States)
A new compound, LiMoO/sub 2/, with hexagonal layered structure has been prepared by reaction of Li/sub 2/MoO/sub 4/ with Mo metal at 900/degree/C for 21 days. Neutron powder diffraction Rietveld analysis shows that LiMoO/sub 2/ is isomorphous with /alpha/-NaFeO/sub 2/; space group /bar R/3m, a = 2.8663 (1) /angstrom/, c = 15.4743 (5) /angstrom/, Z = 3. The structure consists of cubic close-packed oxide layers with Mo and Li atoms occupying octahedral sites between alternate layers. Each Mo atom is thus bonded to six other Mo atoms in a hexagonal sheet with d(Mo-Mo) = 2.8663 (1) /angstrom/. The Mo-O and Li-O distances are 2.0520 (9) and 2.146 (1) /angstrom/, respectively. DOS and COOP curves from extended Hueckel band calculations indicate that all Mo-Mo bonding states are filled within the O-Mo-O slabs. 20 refs., 5 figs., 1 tab.
- Research Organization:
- Department of Energy, Ames, IA (USA)
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 5777900
- Journal Information:
- Inorg. Chem.; (United States), Journal Name: Inorg. Chem.; (United States) Vol. 27:6; ISSN INOCA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360201* -- Ceramics
Cermets
& Refractories-- Preparation & Fabrication
360202 -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALKALI METAL COMPOUNDS
CHEMICAL PREPARATION
COHERENT SCATTERING
CRYSTAL STRUCTURE
DATA
DIFFRACTION
EXPERIMENTAL DATA
INFORMATION
LITHIUM COMPOUNDS
NEUTRON DIFFRACTION
NUMERICAL DATA
POWDERS
SCATTERING
SYNTHESIS
360201* -- Ceramics
Cermets
& Refractories-- Preparation & Fabrication
360202 -- Ceramics
Cermets
& Refractories-- Structure & Phase Studies
ALKALI METAL COMPOUNDS
CHEMICAL PREPARATION
COHERENT SCATTERING
CRYSTAL STRUCTURE
DATA
DIFFRACTION
EXPERIMENTAL DATA
INFORMATION
LITHIUM COMPOUNDS
NEUTRON DIFFRACTION
NUMERICAL DATA
POWDERS
SCATTERING
SYNTHESIS