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Titanium diboride, TiB 2 , crystallizes in the AlB 2 -type structure, hexagonal P6/mmm. The conventional, free atom crystal structure refinement led to R=2.23%, and including extinction corrections to R=1.58%. Multipole refinements with multipoles up to order four (hexadecapole) reduced the R value to 1.21%. Difference density maps revealed charge deficiencies on the boron sites and...
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