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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Jørgensen, Mads Ry Vogel
Aarhus University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (24/24 displayed)
- 2024Composition-dependent spin exchange interaction for multiferroicity in perovskite Pb(Fe 1/2 Nb 1/2 )O 3citations
- 2024Aligned Permanent Magnet Made in Seconds–An In Situ Diffraction Studycitations
- 2024Weyl semimetallic phase in high pressure CrSb 2 and structural compression studies of its high pressure polymorphs
- 2024Weyl semimetallic phase in high pressure CrSb$_2$ and structural compression studies of its high pressure polymorphs
- 2024Composition-dependent spin exchange interaction for multiferroicity in perovskite Pb(Fe1/2Nb1/2)O3citations
- 2024Weyl semimetallic phase in high pressure CrSb2 and structural compression studies of its high pressure polymorphs
- 2024Local structural mechanism for enhanced energy storage properties in heterovalent doped NaNbO3 ceramicscitations
- 2024Local structural mechanism for enhanced energy storage properties in heterovalent doped NaNbO 3 ceramicscitations
- 2023Unveiling the formation mechanism of PbxPdy intermetallic phases in solvothermal synthesis using in situ X-ray total scatteringcitations
- 2023Unveiling the formation mechanism of PbxPdy intermetallic phases in solvothermal synthesis using in situ X-ray total scatteringcitations
- 2023Unveiling the formation mechanism of Pb x Pd y intermetallic phases in solvothermal synthesis using in situ X-ray total scatteringcitations
- 2023In-Situ X-ray Diffraction Analysis of Metastable Austenite Containing Steels Under Mechanical Loading at a Wide Strain Rate Rangecitations
- 2023Sintering in seconds, elucidated by millisecond in situ diffractioncitations
- 2023Time and space resolved operando synchrotron X-ray and Neutron diffraction study of NMC811/Si–Gr 5 Ah pouch cellscitations
- 2022An Easy-to-Use Custom-Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteriescitations
- 2022Methods—Spatially Resolved Diffraction Study of the Uniformity of a Li-Ion Pouch Cellcitations
- 2022An Easy‐to‐Use Custom‐Built Cell for Neutron Powder Diffraction Studies of Rechargeable Batteriescitations
- 2021Size-induced amorphous structure in tungsten oxide nanoparticlescitations
- 2021Low temperature aging in a molecular glasscitations
- 2017Accurate charge densities from powder X-ray diffraction - a new version of the Aarhus vacuum imaging-plate diffractometercitations
- 2017Neutron and X-ray investigations of the Jahn-Teller switch in partially deuterated ammonium copper Tutton salt, (NH 4 ) 2 [Cu(H 2 O) 6 ](SO 4 ) 2citations
- 2017Neutron and X-ray investigations of the Jahn-Teller switch in partially deuterated ammonium copper Tutton salt, (NH4)2[Cu(H2O)6](SO4)2citations
- 2012Charge density study of two FeS2 polymorphs
- 2012Charge density study of two FeS2 polymorphs:Experimental charge density study of two FeS2 structures
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document
Charge density study of two FeS2 polymorphs
Abstract
Experimental charge density studies of inorganic solids have proven to be a difficult task due to systematic errors related to data collection such as absorption and extinction; however, the use of synchrotron radiation has the potential to minimize these problems. [1] One of the pioneering experimental electron density studies of an inorganic solid containing a transition metal was presented by Stevens et al. [2] who investigated the effect of crystal-field splitting of the partially filled iron d-orbitals in the pyrite structure of FeS2. Other studies of various FeS2 structures, including pyrite, has been performed by Gibbs et al. [3], however, these are all based on theoretical calculations rather than experiment. <br/>In the current study we revisit FeS2 through an experimental charge density study of the two low-spin iron FeS2 structures, pyrite and marcasite. High-quality, low-temperature single crystal diffraction data were collected with synchrotron radiation on both compounds at the ChemMatCARS beamline at the Advanced Photon Source. Extinction and absorption effects were minimized using small crystals (10 μm) and high-energy (28 keV) radiation. The experimental charge density has been determined by multipole least squares modelling and analyzed by means of the Quantum Theory of Atoms in Molecules. The resulting topology has been compared to the results obtained by Gibbs et al. and to current periodic ab-initio DFT calculations and in general a good agreement between experiment and theory is found.<br/><br/>References<br/>[1] P. Coppens, Synchrotron Radiation in Crystallography, Academic Press: New York, 1992.<br/>[2] E.D. Stevens, M.L. DeLucia, P. Coppens, Inorg. Chem. 19 (1980) 813-820.<br/>[3] G.V. Gibbs, D.F. Cox, K.M. Rosso, N.L. Ross, R.T. Downs, M.A. Spackman, J. Phys. Chem. B. 111 (2007) 1923-1931.<br/>[4] R.F.W. Bader, Atoms In Molecules, A Quantum Theory, Oxford Science Publications: Oxford, 1990.<br/>