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Investigating the electronic properties of novel titanium oxonitridophosphate, Ti5P12N24O2, through structural distortions at the titanium sites.
- Source :
- Journal of Materials Chemistry C; 3/28/2024, Vol. 12 Issue 12, p4392-4398, 7p
- Publication Year :
- 2024
-
Abstract
- Introducing new elements into binary transition metal compounds can cause crystal distortion at the transition metal site. The newly synthesized high-temperature and high-pressure titanium oxonitridophosphate Ti<subscript>5</subscript>P<subscript>12</subscript>N<subscript>24</subscript>O<subscript>2</subscript> is an example of such a compound. We analyze the structural distortion at the titanium sites by applying X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) techniques at the Ti L<subscript>2,3</subscript>-edge. We verify the two distinct titanium sites in the lattice, each exhibiting a specific valence state. We confirm that these are both Ti<superscript>3+</superscript> and Ti<superscript>4+</superscript> with a dominant presence of the Ti<superscript>3+</superscript> cation. The degree of lattice distortion within the crystal is extracted and quantified by employing ligand field multiplet theory (LFMT) in a distorted octahedral crystal field (D<subscript>4h</subscript>). Using the calculated distortion values, we establish a correlation between the distorted parameters (Ds, Dt) and the crystallographic bond length of Ti–N at each titanium site. There is good agreement between the calculated and measured splitting energy (Δ<subscript>e<subscript>g</subscript></subscript>) of the e<subscript>g</subscript> orbitals and Ti<superscript>4+</superscript> is identified as the more distorted titanium site, while the Ti<superscript>3+</superscript> occupies the less distorted site in the polyhedral structure. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20507526
- Volume :
- 12
- Issue :
- 12
- Database :
- Complementary Index
- Journal :
- Journal of Materials Chemistry C
- Publication Type :
- Academic Journal
- Accession number :
- 176153012
- Full Text :
- https://doi.org/10.1039/d4tc00248b