[Wien] core electrons leaking out of MT-sphere

[Lyudmila Dobysheva]

Dear Christine,

> this calculation along with the enclosed initial struct file I used.
> Chadeyron, G. et al, Journal of Solid State Chemistry 1997 128 261

I am not a specialist in these compounds, so, maybe, I am writing completely 
wrong things, but nevertheless:

1. Usually the chemical formula shows the composition of atoms, you and the 
above paper declare YBO_3, but the struct file gives Y_2 B_6 O_10

2. Some papers describes the coordination of boron as B_3O_9. In your 
structure there is B_3O_8. The above paper says about "fourfold
coordinated  boron  atoms" (I could find only abstract), this agrees to B_3O_9 
structure. Your struct file gives environment of B as 2 B atoms and next 
oxygens at longer distances.

3. In the papers I have seen, I never met the B-B distance as closest, always  
B-O, for example
Chem. Mater. 2004, 16, 2418-2424
Structures and Phase Transition of Vaterite-Type Rare
   Earth Orthoborates: A Neutron Diffraction Study
 Jianhua Lin, Denis Sheptyakov,*, Yingxia Wang, and Peter Allenspach

4. The above paper (abstract) says: "The  structure  exhibits two 
nonequivalent environments  for the yttrium ions", you have only one (though 
the authors may think some other nonequivalency).

Large suspicion that you are working with a wrong struct file. 

Best wishes
 Lyudmila Dobysheva 
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