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Crystal structure of magnesium dichloride decahydrate determined by X-ray and neutron diffraction under high pressure

Komatsu, Kazuki*; Shinozaki, Ayako*; Machida, Shinichi*; Matsubayashi, Takuto*; Watanabe, Mao*; Kagi, Hiroyuki*; Sano, Asami  ; Hattori, Takanori 

Magnesium dichloride decahydrate (MgCl$$_{2}$$10H$$_{2}$$O) and its deuterated counterpart (MgCl$$_{2}$$10D$$_{2}$$O) are identified for the first time by in-situ powder synchrotron X-ray and spallation neutron diffraction. These substances are crystallized from a previously unidentified nanocrystalline compound, which originates from an amorphous state at low temperature. A combination of a recently developed autoindexing procedure and the charge-flipping method reveals that the crystal structure of MgCl 10H$$_{2}$$O consists of an ABCABC... sequence of Mg(H$$_{2}$$O)$$_{6}$$ octahedra. The Cl$$^{-}$$ anions and remaining water molecules unconnected to the Mg$$^{2+}$$ cations bind the octahedra, similar to other water-rich magnesium dichloride hydrates. The D positions in MgCl$$_{2}$$10D$$_{2}$$O, determined by the difference Fourier methods using the neutron powder diffraction patterns at 2.5 GPa, show the features such as bifurcated hydrogen bonds and tetrahedrally coordinated O atoms.

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Category:Chemistry, Multidisciplinary

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