Electronic structure study of the formal oxidation states of thallium, lead, bismuth in the ASr sub 2 Ca sub n-1 Cu sub n O sub 2n+3 superconductors (A = Tl sub 0. 5 Pb sub 0. 5 , Tl sub 0. 5 Bi sub 0. 5 )
Journal Article
·
· Inorganic Chemistry; (USA)
- North Carolina State Univ., Raleigh (USA)
The formal oxidation states of Pb and Bi in the single rock salt layer superconductors ASr{sub 2}Ca{sub n{minus}1}Cu{sub n}O{sub 2n+3} (A = Tl{sub 0.5}Pb{sub 0.5}, Tl{sub 0.5}Bi{sub 0.5} n = 2,3) was examined by performing tight-binding band electronic structure calculations on the distorted AO{sub 3} layers and also molecular orbital calculations on the distorted AO{sub 6} octahedra. Results show that the most likely oxidation state of Pb is +4, and that of Bi is either +3 or +5. The similarities in the T{sub c} values of (Tl{sub 0.5}Pb{sub 0.5})Sr{sub 2}CaCu{sub 2}O{sub 7} and (Tl{sub 0.5}Bi{sub 0.5})Sr{sub 2}CaCu{sub 2}O{sub 7} suggest that the Bi atoms of (Tl{sub 0.5}Bi{sub 0.5})Ca{sub n{minus}1} Cu{sub n}O{sub 2n+3} are half in the +3 and half in the +5 oxidation states. Thus the Pb and Bi atoms of ASr{sub 2}Ca{sub n{minus}1}Cu{sub n}O{sub 2n+3} lower the copper oxidation state with respect to that of TlBa{sub 2}Ca{sub n{minus}1}Cu{sub n}O{sub 2n+3}. 9 refs., 3 figs., 1 tab.
- DOE Contract Number:
- FG05-86ER45259
- OSTI ID:
- 6836740
- Journal Information:
- Inorganic Chemistry; (USA), Journal Name: Inorganic Chemistry; (USA) Vol. 29:2; ISSN 0020-1669; ISSN INOCA
- Country of Publication:
- United States
- Language:
- English
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Sat Dec 19 23:00:00 EST 1998
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OSTI ID:6333792
Related Subjects
36 MATERIALS SCIENCE
360602* -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALKALINE EARTH METAL COMPOUNDS
BISMUTH COMPOUNDS
CALCIUM COMPOUNDS
COPPER COMPOUNDS
DATA
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
INFORMATION
LEAD COMPOUNDS
NUMERICAL DATA
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
STRONTIUM COMPOUNDS
SUPERCONDUCTIVITY
THALLIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360602* -- Other Materials-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201 -- Chemical & Physicochemical Properties
ALKALINE EARTH METAL COMPOUNDS
BISMUTH COMPOUNDS
CALCIUM COMPOUNDS
COPPER COMPOUNDS
DATA
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
INFORMATION
LEAD COMPOUNDS
NUMERICAL DATA
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
STRONTIUM COMPOUNDS
SUPERCONDUCTIVITY
THALLIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS