Crystal structure, X-ray emission properties and 57Fe Mössbauer spectra of TaFeP
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Ivan Shcherba
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Kamila Komedera
Abstract
The crystal structure of the phosphide Ta0.88(1)Fe1.12(1)P has been determined from X-ray powder diffraction data: full-profile refinement, orthorhombic space group Pnma, a = 6.1036(2) Å, b = 3.5774(1) Å, c = 6.9742(2) Å, RI = 0.042. Examination of the X-ray emission spectra (XES) has revealed that the main maximum of the FeLα band coincides with the high-energy feature of the P LII,III bands, indicating strong hybridization of P s and Fe d electrons. High intensity of the FeKβ″ satellite has been observed and explained. Two components appear in the 57Fe Mössbauer spectruma measured at temperatures in the range 80–300 K, Fe1 (77(2)%) and Fe2 (23(2)%). The paramagnetic component reflects Fe in the crystallographic position 4c. The moderate value of the quadrupole splitting of 0.3758 mm s−1 indicates a slight anisotropy of the electric field created by Fe1 in its nearest environment. The second component (Fe2) is attributed to Fe atoms statistically substituting Ta atoms in the crystal structure. Its broader linewidth and distinct isomer shift support this assignment. The relative intensities and hyperfine parameters remain constant with temperature, indicating two thermally stable Fe environments. Results of ab initio calculations carried out using the fully relativistic spin-polarized linear muffin-tin orbital method show good agreement with the experimental data.
Funding source: Ivan Franko National University of Lviv P2–BF
Funding source: Simons Foundation
Award Identifier / Grant number: 00014574
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Research ethics: Not applicable.
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Informed consent: Not applicable.
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Author contributions: All authors have accepted responsibility for the entire content of this submitted manuscript and approved the submission.
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Use of Large Language Models, AI and Machine Learning Tools: None declared.
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Conflict of interests: The authors state no conflict of interest.
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Research funding: This research was funded by Ivan Franko National University of Lviv P2–BF and Simons Foundation g. a. 00014574.
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Data availability: Data is available from the corresponding author on well-founded request.
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