Coordination polyhedra

[Pavel Gavryushkin]

Hi to all VESTA useres and developers.

Does it somehow possible to plot the single (for specific atom) cordination polyhedra in VESTA? I found only one way - by changing the boundary values, but may be there is some more simple way?

Does it somehow possible to plot different bond in different styles (fo example with solid and dashed lines or with differen colours)? 

Many thanks in advance.

[Philip Howie]

Hi Pavel,

Plotting just one coordination polyhedron is possible.  First, identify which atoms are involved in the polyhedron.  Then, go to the 'Edit | Edit Data... | Unit Cell...' dialogue and click 'Remove Symmetry'.  Now when you go to the 'Structure Parameters' tab in the same window, every atom in the unit cell will appear on a separate line.  Find the atoms in the polyhedron and give them a different 'Label'.

Next, go to the 'Edit | Bonds...' dialogue and create a new bond.  Put a tick in the 'Search by Label' check box, and then set A1 and A2 to the label you used earlier.  Set the appropriate bond lengths and make sure 'Show polyhedra' is ticked, then switch to the 'Polyhedral' display style and you should have what you want.

I don't believe it's possible to plot different bonds in different styles (except for the bi-colour cylinder style, which takes its colours from the atoms at either end of the bond).

Hope that helps,

Philip

[Koichi Momma]

Hi Pavel and Philip,

It is possible to plot different bonds in different styles.
At the left of the main window, click the "Objects" tab, and select "Bonds" at the upper half of the panel.
Then, a list of bond specifications will be listed at the lower half of the panel.
Click a number at the "S" column to change the style.
(This feature is not supported in the OSX version, though.)

Best regards,
Koichi

P.S. Philip, I really thank you for answering many questions!


Philip Howie wrote,On (12/16/13, 9:23 PM):

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[Philip Howie]

Thanks Koichi.  I guess we can all learn something new!

I'm glad my answers are appreciated.  I use VESTA all the time, particularly for visualisation of 3D electronic structure data, so it's nice to be able to give something back.

Best,

Philip

[Weber Mesquita]

Hi! its my first time do VESTA and i would like to created a  coordination polyhedron but i don´t understando how to created that! there is an video to help? i'm little confuse in "Bonds" menu!

Thanks