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The crystal structure of danburite has been studied at high temperatures up to 900°C based on single-crystal diffraction intensities collected on a four-circle diffractometer. The thermal response of the structure is basically characterized by an unusual expansion of a specific bond, B – O(2b), of the borate tetrahedron, the thermal expansion coefficient of the bond being 1.6×10 −5 C −1  in the temperature range from about 400°C to 900°C. In accordance with such an expansion, the Ca – O(2b) bond shows a relative contraction with an increase of temperature. The result supports a nine-coordination, rather than seven, for the Ca atom as geometrically defined based on the consideration of Voronoi polyhedron around the atom.

Unusual thermal expansion of a B – O bond in the structure of danburite CaB 2 Si 2 O 8