Abstract
Ca 8-χLi χAl 3 was obtained in crystalline form during investigations of the Ca-Li-Al ternary phase diagram. The structure is isotypic to Ca 8In 3 (space group P 1 ̄ ; α = 947.0 pm, b = 960.2 pm, c = 964.6 pm, α = 99.17°, β = 101.08°, γ = 119.51°), which is an ordered defect structure of the Fe 3Al or the Li 3Bi type. Vacancies occur exclusively at pseudotetrahedral sites and lithium substitutes for calcium in the pseudo-octahedral sites when compared with the cubic Fe 3Al structure (space group Fm3̄m) of a hypothetical “Ca 3Al”. Madelung and extended Hückel calculations are utilized to discuss the observed defect and substitutional pattern.
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