Synthesis and structural characterisation of solid titanium(<scp>iv</scp>) phosphate materials by means of X-ray absorption and NMR spectroscopy

Rusanova-Naydenova, Daniela; Trublet, Mylène; Klysubun, Wantana; Cholsuk, Chanakan; Iuga, Dinu; Dupree, R.; Antzutkin, Oleg N.; Persson, Ingmar

doi:10.1039/d2dt00902a

Cited by 9 publications

(4 citation statements)

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“…Sodium dihydrogen phosphate monohydrate, NaH 2 PO 4 ·H 2 O, was purchased from Merck at analytical grade quality and used without further purification. Titanium bis(hydrogenphosphate) dihydrate, α-Ti(HPO 4 ) 2 ·H 2 O, was synthesized in aqueous conditions according to a procedure described elsewhere …”

Section: Methodsmentioning

confidence: 99%

“…The P-edge XANES spectra analyzed in this study have been reported in already published papers, ,, where the experimental conditions and procedures, and energy calibration, have been described in detail. All data were collected at the bending magnet beamline 8 at the Synchrotron Light Research Institute (SLRI) in Nakhon Ratchasima, Thailand …”

Section: Methodsmentioning

confidence: 99%

“…Titanium bis(hydrogenphosphate) dihydrate, α-Ti(HPO 4 ) 2 ·H 2 O, was synthesized in aqueous conditions according to a procedure described elsewhere. 4 …”

Section: Methodsmentioning

confidence: 99%

“…Over the last two decades, P K-edge X-ray absorption near-edge structure (XANES) spectroscopy has become a routine tool for the analysis of phosphorus speciation in an increasing number of scientific fields. These include solution chemistry, catalysis, wastewater treatment, , dairy manure or marine sediments analysis, , evaluation of radiation damage on DNA, characterization of exhaust particulates, and investigations on the interaction between heavy metals and microorganisms . Medical applications such as bone analysis in osteoarthritic knees have also been reported .…”

Section: Introductionmentioning

confidence: 99%

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P K-Edge XANES Calculations of Mineral Standards: Exploring the Potential of Theoretical Methods in the Analysis of Phosphorus Speciation

et al. 2023

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Phosphorus K-edge X-ray absorption near-edge structure (XANES) spectroscopy is a technique routinely employed in the qualitative and quantitative analysis of phosphorus speciation in many scientific fields. The data analysis is, however, often performed in a qualitative manner, relying on linear combination fitting protocols or simple comparisons between the experimental data and the spectra of standards, and little quantitative structural and electronic information is thus retrieved. Herein, we report a thorough theoretical investigation of P K-edge XANES spectra of NaH 2 PO 4 •H 2 O, AlPO 4 , α-Ti(HPO 4 ) 2 •H 2 O, and FePO 4 •2H 2 O showing excellent agreement with the experimental data. We find that different coordination shells of phosphorus, up to a distance of 5−6 Å from the photoabsorber, contribute to distinct features in the XANES spectra. This high structural sensitivity enables P Kedge XANES spectroscopy to even distinguish between nearly isostructural crystal phases of the same compound. Additionally, we provide a rationalization of the pre-edge transitions observed in the spectra of α-Ti(HPO 4 ) 2 •H 2 O and FePO 4 •2H 2 O through density of states calculations. These pre-edge transitions are found to be enabled by the covalent mixing of phosphorus s and p orbitals and titanium or iron d orbitals, which happens even though neither metal ion is directly bound to phosphorus in the two systems.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

“…Titanium bis(hydrogenphosphate) dihydrate, α-Ti(HPO 4 ) 2 ·H 2 O, was synthesized in aqueous conditions according to a procedure described elsewhere. 4 …”

Section: Methodsmentioning

confidence: 99%