Abstract
The previously unknown crystal structure of barium perchlorate anhydrate, determined and refined from laboratory X-ray powder diffraction data, represents a new structure type. The title compound was obtained by heating hydrated barium perchlorate [Ba(ClO4)2·xH2O] at 423 K in vacuo for 6 h. It crystallizes in the ortho-rhom-bic space group Fddd. The asymmetric unit contains one Ba (site symmetry 222 on special position 8a), one Cl (site symmetry 2 on special position 16f) and two O sites (on general positions 32h). The structure can be described as a three-dimensional polyhedral network resulting from the corner- and edge-sharing of BaO12 polyhedra and ClO4 tetra-hedra. Each BaO12 polyhedron shares corners with eight ClO4 tetra-hedra, and edges with two ClO4 tetra-hedra. Each ClO4 tetra-hedron shares corners with four BaO12 polyhedra, and an edge with the other BaO12 polyhedron.
Highlights
Background functionGSAS Background function number 1 with 36 terms
We present here its crystal structure, as determined and refined from laboratory powder X-ray diffraction data (Fig. 1)
This is the second crystal structure reported among the anhydrate alkaline earth metal perchlorates
Summary
The alkaline earth metal ions (Mg, Ca, Sr and Ba) have been of increasing interest as ion carriers for post Li ion batteries (Wang et al, 2013), and their perchlorates are often used as conventional organic electrolyte salts for electrochemical cells such as magnesium (Amatucci et al, 2001; Levi et al, 2010). Calcium ion batteries (Padigi et al, 2015) Since such salts adsorb water from the atmosphere and the water causes unwanted side reactions in the electrochemical cells, removing water from the salts and its confirmation before use would be very important. Due to the difficulty in growing a single crystal of such anhydrous perchlorates, no crystal structure had ever been solved before we first identified the magnesium perchlorate structure from powder X-ray diffraction data (Lim et al, 2011). We present here its crystal structure, as determined and refined from laboratory powder X-ray diffraction data (Fig. 1). This is the second crystal structure reported among the anhydrate alkaline earth metal perchlorates
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