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The crystal structure of braitschite, Ca 6.15 Na 0.85 RE 2.08 [B 6 O 7 (OH) 3 (O,OH) 3 ] 4 (H 2 O), is reported here in space group P6/m with unit-cell parameters a = 12.1506(6), c = 7.3678(4) Å, and V = 942.03(8) Å 3 . Data were collected from a single crystal using a MoKα source and a CCD detector, solved by direct methods, and refined to an R factor of 2.81%. The mineral structure consists of hexaborate fundamental building blocks that polymerize along [001] and are bound by Ca 2+  and REE 3+  counterions. The framework forms hexagonal channels, which are occupied alternately by Ca 2+  cations and water molecules. In an investigation of its thermal stability, braitschite maintains its crystallinity to a temperature of 400 °C, after which it undergoes decomposition. Using Rietveld refinements against powder X-ray diffraction data, we were able to track the loss of water molecules in channels and hydroxyl groups in the covalent B-O network with increasing temperature.

The structure of braitschite, a calcium rare earth borate