I need the cif diffraction data file for Nb2O5. The specification for this compound are given below:
Chemical Name: Nb2O5
Crystal Structure: Orthorhombic
Space Group: Pbam
Space Group Number: 55.
The cif file for mono-clinic Nb2O5 is available but not for this one. I searched it everywhere but couldn t find it. If anyone have it, please share, it will be of great help
Thanks
The orthorhombic structure is a defectstructure - Niobium oxide (16.8/42) - and I am not sure how trustful it is. Unfortunately I do not have any cif-file. The description I have is only part of a database which I cannot export, but only to give you an imagination about the unit cell: the lattice parameters are 6A, 29A and 4A, i.e. it is a quite huge cell with 18 atoms per asymmetric unit. Nb oxides are really challenging...:-)
Thank you for your reply Dr. Nolze. Actually I have a sample of TiNb2O7, TiO2, Nb2O5 and Ti2Nb10O29 .. I have done its XRD and now I want to do the Rietveld quantative phase analysis of the sample. I am using X'pert highscore plus. the peaks for Nb2O5 in the XRD result are matching with orthorhombic Nb2O5. To do the rietveld phase analysis, I have to know the number of atoms present in one unit cell plus their respective positions in the unit cell and Wyckoff positions. All this information is usually included in the cif file. I have the cif file for TiNb2O7, TiO2 and Ti2Nb10O29 but not for Nb2O5. I have the PDF card for Nb2O5 but number of atoms, Atom positions and wyckoff position values are not given in the PDF card (The database which i am using with Highscore plus is very old, its of 1999).
Let me know whether it was beneficial or another disappointment because of a wrong phase :-|. Good luck!
The 313738 cif has no atom coordinates.
Is there a place where I can find the N2O5 TT (PDF: 07-0061)? I could not find it on ICSD or other databases. Has anyone found it? I need to make a Rietveld analysis and without the atoms positions it's quite difficult!
Thanks for the cifs anyway!
I would also like to ask for H-nb2o5 and TT-nb2O5 and T-nb2o5 cif crystal structure. If anyone could share the data it will be fantastic. Many thanks.
Gert Nolze, what database do you use ? is changing the lattice cells changes the wyckoff positions? I'm working with NB2O5 JCPD 0271003
You can find a discussion about the TT (pseudohexagonal) Nb2O5 in our recently published paper.
The TT has been studied and its studies have misinformation. The actual structure is similar to the T-Nb2O5, with a superlattice structure, and niobium atoms in more symmetric wyckoff positions.
You can find a CIF file deposited for the TT structure: https://dx.doi.org/10.25505/fiz.icsd.cc28m716
Article Investigation of phase transition employing strain mapping i...
Here you can find our newly paper reporting findings about the Nb2O5 crystal structure, specially commenting about its odd behavior:
https://authors.elsevier.com/a/1er6h_,OOhpeOf
Here is the unit cell file of the T-Nb2O5 in Pbam space group. I had a hard time finding it, so sharing it here. The reference for the structure is
Article First-Principles Equation of State and Phase Stability of Ni...
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