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

[yanming Ma]

Dear Yushan,

Thanks for your reply. I understand what you
addressed. Actually, I clearly know the real structure
for Mo2N. It has pm-3m space group. My problem is how
to locate the N atom in the Mo2N.
The initial structure for Mo is BCC, the N atoms are
doped into the intersitial site of Mo. The thing is N
only located in one intersitial site inside one plane
of Mo. Another intersitial site inside the plane is
vacant. But according to the symmetry operation, there
should be a N atom in this site. I was puzzled.

Can anybody help me out?

Thanks

Yanming 


--- Yushan Wang <wys at UDel.Edu> wrote:

> 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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=====
Yanming Ma Ph.D
Steacie Institute for Molecular Sciences,
National Research Councils of Canada,
Ottawa, Ontario
K1A 0R6
Canada


		
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