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Creators/Authors contains: "Chandra Paul, Shujit"

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  1. ; ; ; (, The Journal of Physical Chemistry Letters)
    The single-crystal-to-single-crystal phase transition is determined using X-ray crystallography on LiBF4, resolving a longstanding ambiguity in the existence of a high-temperature polymorph of LiBF4. LiBF4 possesses an endothermic phase change at 28.2 °C with ΔH = 1180 J mol-1 and ΔS = 3.92 J mol-1K-1 based on DSC. Single-crystal X-ray diffraction shows that the low temperature phase collected at 200K is a twinned trigonal P system with a twin law indicating reflection through the 110 plane. The same crystal collected above the phase transition temperature at 313 K is a C-centered orthorhombic system describable as the superposition of the two low-temperature twin geometries undergoing interconversion. The geome-tries of the high- and low-temperature phases are consistent with the calorimetry experiments, and with previous NMR find-ings indicating BF4 geometric reorientations above 300 K. 
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