Acta Crystallographica Section B

Structural Science

Volume 60, Part 5 (October 2004)

research papers

Acta Cryst. (2004). B60, 491-495 [ doi:10.1107/S0108768104011644 ]

Reinvestigation of the structure of BaCuSi₂O₆ - evidence for a phase transition at high temperature

K. M. Sparta and G. Roth

Abstract: Superstructure reflections have been observed in the room-temperature X-ray diffraction pattern of BaCuSi₂O₆, barium copper disilicate. The tetragonal structure has a fourfold unit-cell volume compared with the original structure determined by Finger et al. [(1989), Am. Mineral. 74, 952-955]. At T_s = 610 K BaCuSi₂O₆ undergoes a structural phase transition upon which the superstructure reflections disappear. The description of the structure in the larger cell removes the crystal-chemical inconsistencies observed for the original structure.

Keywords: spin gap; phase transition.


	Structure factor file (CIF format) (65.2 kbytes) Contains datablock bcso293

	Structure factor file (CIF format) (11.5 kbytes) Contains datablock bcso530

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