[Wien] How to input the structure file for the Mo2N structure

[Yushan Wang]

hi, guy,
please read the following phrase:

A partially disordered structure has been proposed for gamma-Mo2N on
electron diffraction data. its cubic pattern cooresponds to a bimolecular
cell, having a0 = 4.165 (anst.).
The four Mo atoms are considered to be in a face-centered array: 0,0,0;
F.C., with some of the face-centering positions empty to correspond to a
certain departure from the stoichiometric composition. One nitrogen atom
is said to be in 1/2, 1/2, 1/2, the other statistically distributed over
the positions 0,0,1/2; 0,1/2,0; and 1/2,0,0.


good luck.

yushan

On Mon, 9 Aug 2004, yanming Ma wrote:

> Dear Wien2k users,
>
> I have a big trouble to input the atomic positions for
> the Mo2N structure. I couldn't find any reference
> which shows the atomic wyckoff position for Mo2N
> structure. Please help.
> I will highly appreciate your help.
>
> Thanks in advance.
>
> Yanming
>
> =====
> Yanming Ma Ph.D
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada,
> Ottawa, Ontario
> K1A 0R6
> Canada
>
>
>
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