DATA MINING CRYSTAL STRUCTURES OF LITHIUM MINERALS AND COMPOUNDS TO REVEAL CRYSTAL CHEMICAL SYSTEMATICS

The growing number and size of crystal structural databases provides a significant resource for expanding our understanding of crystal chemistry. As an example, Li minerals and compounds are of importance because of their critical need for energy storage devices. Bond length histograms clearly show coordination size and geometry patterns. These in turn can be correlated with the temperature dependence of the Li atomic displacement parameters (ADPs). Moreover, the temperature dependence of the ADPs can be analyzed to extract atomic positional disorder and recognize anomalous behavior such as anharmonicity at low temperatures. For ADPs of light elements such as Li, neutron diffraction data offers better fidelity than X-ray diffraction data. Crystal structural databases of inorganic compounds explored include Pearson's Crystal Data (ASM International), Inorganic Crystal Structure Database (FIZ Karlsruhe), and American Mineralogist Crystal Structure Database (Mineralogical Society of America). This research was supported by the DOE Office of Science User Facilities.