I am confused about how to calculate the bond lengths within a given structure given its .cif file. I have highlighted the bond of interest in the image below. The atom coordinates are shown in the dialog box at the bottom of the screen. I used the formula for calculation of distance between two points in 3-D space (square root of the sum of squares of the differences between corresponding coordinates) and got $\pu{0.2372 \mathring A}$. VESTA gives the bond length as $\pu{1.93 \mathring A}$ angstroms which seems correct given the lattice parameters (cubic, $a=b=c= \pu{8.134 \mathring A}$). Am I missing something here?

bond from structure generated using VESTA

  • 2
    $\begingroup$ If you multiply your 0.2372 by the cell parameter of 8.134, you'll get the right answer. Those are fractional coordinates, you see. $\endgroup$ – Ivan Neretin Jun 30 '20 at 22:36

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