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Nonstoichiometry in A 2 B 2 O 7 Pyrochlores
Author(s) -
Stanek Christopher R.,
Minervini Licia,
Grimes Robin W.
Publication year - 2002
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.2002.tb00530.x
Subject(s) - pyrochlore , fluorite , stoichiometry , cluster (spacecraft) , solid solution , mineralogy , crystallography , materials science , chemistry , computer science , phase (matter) , metallurgy , organic chemistry , programming language
Energies associated with deviations from stoichiometry for an extensive series of A 2 B 2 O 7 pyrochlores have been predicted. A 3+ cations range in size from Lu to La and B 4+ cations from Ti to Pb. Results are presented in the form of contour maps as a means of conveying large quantities of data as well as predicting characteristics for pyrochlore compounds not explicitly modeled. These contour maps indicate that the BO 2 excess nonstoichiometry in the pyrochlore structure is distinct from solid‐solution fluorite. Within the limitations of this methodology, the contour maps provide a means to understand and predict distinct compositional variations. Defect cluster formation is discussed.