Determination of the local structure of a cage with an oxygen ion in Ca12Al14O33

Sakakura, T.; Tanaka, K.; Takenaka, Y.; Matsuishi, S.; Hosono, H.; Kishimoto, S.

doi:10.1107/S0108768111005179

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
Difference density on the z = 1/4 plane including the $[\bar 4]$ axis after (a) refinement A and (b) refinement B. Contours on the left are at 1.0 e Å⁻³. The surface of constant charge density is shown on the right at 2.0 e Å⁻³. The right side of the figure is transformed from the left by $[\bar 4]$ . Red and blue indicate positive and negative densities. No peak is found at (3/8, 0, 1/4), the centre of the cage.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 67| Part 3| April 2011| Pages 193-204

doi:10.1107/S0108768111005179

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