Acta Cryst. (2005). B61, 608-615 [ doi:10.1107/S0108768105031034 ]
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0.14, y 0.10, 0.23, 0.39)Abstract: The structures of one-dimensional ionic conductors Kx(Ga1 - yAly)2 + xTi2 - xO7 (x 0.14, y 0.10, 0.23, 0.39) were refined by single-crystal X-ray diffraction. A one-dimensional tunnel-like space with a large cross section is formed by the linkage of coordination polyhedra of the metal and oxygen ions; K ions are distributed in the tunnel. Significant differences were seen in structures with different Al content; these differences could be explained by considerations in crystal chemistry. The probability density functions (PDFs) of the K ion were obtained using up to fourth-order terms of the atomic displacement parameters. The joint PDFs for the K ion have clarified that a K conduction path deviates slightly from the central axis of the tunnel in all the samples. In contrast with the usual one-dimensional ionic conductors, no distinct bottleneck effect was observed from the joint-PDFs and one-particle potentials.
Keywords: one-dimensional tunnel structure; probability density function; one-particle potential; ionic conductor.
 |   Structure factor file (CIF format) (113.4 kbytes) |
| Structure factor file (CIF format) (113.1 kbytes) |
| Structure factor file (CIF format) (109.1 kbytes) |
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