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Structure of the orthorhombic γ-phase and phase transitions of Ca(BD₄)₂

Buchter, Florian ; Łodziana, Z. ; Remhof, A. ; Friedrichs, O. ; Borgschulte, A. ; Mauron, Philippe ; Züttel, Andreas ; Sheptyakov, D. ; Palatinus, L. ; Chłopek, K. ; Fichtner, M. ; Barkhordarian, G. ; Bormann, R. ; Hauback, B. C.

In: The Journal of Physical Chemistry C, 2009, vol. 113, no. 39, p. 17223–17230

We have solved and refined the crystal structure of the orthorhombic γ-phase of Ca(BD₄)₂ by combined synchrotron X-ray powder diffraction, neutron powder diffraction, and ab initio calculations. Among five structural candidates giving the same quality of the fit of the diffraction data, the structural model with the highest symmetry and space group Pbca is the...