i need research papers on alkaline metal nitrides ie M3N2 where m=Be,Mg,Ca be that experimental or theoretical . plus i need their structural representations ie if ball and stick model is their that would be great ????
Dear Saba,
I think you might have the wrong chemical formula, the one you quote would suggest the M should be tetravalent (4+), but they are divalent (2+) formally so you would expect the formula to be M3N2 (since N is formally trivalent, 3-). Of course this kind of simplistic reasoning can be wrong, but I've done a quick search and I can only find M3N2 structures.
I suggest a useful paper would be:
"About Binary and Ternary Alkaline Earth Metal Nitrides" by O. Reckeweg and F.J. DiSalvo, Zeitschrift fuer Anorganische und Allgemeine Chemie 627, p371-p377 (1950) (original German) (2001 on-line and translated in English) http://doi.org/10.1002/1521-3749(200103)627:33.0.CO;2-A
The alpha-phases of the M3N2 crystals all seem to be bixbyite (Mn2O3 structure), e.g.
Study of alpha-Be3N2 in Zeitschrift fuer Naturforschung, B: Chemical Sciences 58, p159-p162 (2003) -- structure attached.
Be3N2 also seems to have a beta-phase, for which it is itself the reference structure, and there seem to be a wider range for Ca3N2 and other calcium nitrides.
Generally speaking, the first place to look for crystal structure information is the ICSD (Inorganic Chemical Structure Database), which comes from Karlsruhe (Germany) but is mirrored in various other places, such as the National Chemical Database Service in the UK.
Hope that helps,
Phil Hasnip
Dear Saba,
I don't have anything to hand except the ones I posted in my earlier message. What properties are you interested in?
All the best,
Phil
actually phil i needed its structure so that i can make the complex through gaussian. in simpler terms i need its structure ie. how is metal bonded to nitrides is their single or double bond between them . plus the papers u sended i wasnt able to download them i would be glad if u could mail them to me.
Dear Saba,
Sorry for the delay, I was ill. I attached the bixbyite structure to my first post -- you should see a link at the very bottom of the post to the CIF file.
All the best,
Phil
I've no idea what format you need, but here's a CASTEP input cell. Hopefully it has all the information you need, at least! I've expanded the symmetry operations, in case Gaussian won't find those automatically.
All the best,
Phil
Dear Saba,
I'm not sure what you want, but everything I have is in the .cell file in my earlier post. The file is plain text, so you can just read the lattice vectors (in Cartesians) and fractional positions straight from it (they're the first 2 blocks after the header).
If you want to visualise the structure, you can import the .cell file into jmol directly; in case you haven't come across it before, jmol is a free 3D visualiser, which can be downloaded from http://www.jmol.org.
All the best,
Phil
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