@article{BlanchardPetitgirardLaurenzetal.2022,
  author    = {Blanchard, Ingrid and Petitgirard, Sylvain and Laurenz, Vera and Miyajima, Nobuyoshi and Wilke, Max and Rubie, David C. and Lobanov, Sergey S. and Hennet, Louis and Morgenroth, Wolfgang and Tucoulou, R{\´e}mi and Bonino, Valentina and Zhao, Xuchao and Franchi, Ian},
  title     = {Chemical analysis of trace elements at the nanoscale in samples recovered from laser-heated diamond anvil cell experiments},
  series = {Physics and chemistry of minerals},
  volume    = {49},
  journal   = {Physics and chemistry of minerals},
  number    = {6},
  publisher = {Springer},
  address   = {New York},
  issn      = {0342-1791},
  doi       = {10.1007/s00269-022-01193-7},
  pages     = {16},
  year      = {2022},
  abstract  = {High pressure and high temperature experiments performed with laser-heated diamond anvil cells (LH-DAC) are being extensively used in geosciences to study matter at conditions prevailing in planetary interiors. Due to the size of the apparatus itself, the samples that are produced are extremely small, on the order of few tens of micrometers. There are several ways to analyze the samples and extract physical, chemical or structural information, using either in situ or ex situ methods. In this paper, we compare two nanoprobe techniques, namely nano-XRF and NanoSIMS, that can be used to analyze recovered samples synthetized in a LH-DAC. With these techniques, it is possible to extract the spatial distribution of chemical elements in the samples. We show the results for several standards and discuss the importance of proper calibration for the acquisition of quantifiable results. We used these two nanoprobe techniques to retrieve elemental ratios of dilute species (few tens of ppm) in quenched experimental molten samples relevant for the formation of the iron-rich core of the Earth. We finally discuss the applications of such probes to constrain the partitioning of trace elements between metal and silicate phases, with a focus on moderately siderophile elements, tungsten and molybdenum.},
  language  = {en}
}
@article{DeySchoenleberSmaalenetal.2022,
  author    = {Dey, Somnath and Sch{\"o}nleber, Andreas and Smaalen, Sander van and Morgenroth, Wolfgang and Larsen, Finn Krebs},
  title     = {Incommensurate phase in Λ-cobalt (III) sepulchrate trinitrate governed by highly competitive N-H...O and C-H...O hydrogen bond networks},
  series = {Chemistry - a European journal},
  volume    = {28},
  journal   = {Chemistry - a European journal},
  number    = {13},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {0947-6539},
  doi       = {10.1002/chem.202104151},
  pages     = {8},
  year      = {2022},
  abstract  = {Phase transitions in molecular crystals are often determined by intermolecular interactions. The cage complex of [Co(C12H30N8)](3+) . 3 NO3- is reported to undergo a disorder-order phase transition at T-c1 approximate to 133 K upon cooling. Temperature-dependent neutron and synchrotron diffraction experiments revealed satellite reflections in addition to main reflections in the diffraction patterns below T-c1. The modulation wave vector varies as function of temperature and locks in at T-c3 approximate to 98 K. Here, we demonstrate that the crystal symmetry lowers from hexagonal to monoclinic in the incommensurately modulated phases in T-c1<T<T-c3. Distinctive levels of competitions: trade-off between longer N-H...O and shorter C-H...O hydrogen bonds; steric constraints to dense C-H...O bonds give rise to pronounced modulation of the basic structure. Severely frustrated crystal packing in the incommensurate phase is precursor to optimal balance of intermolecular interactions in the lock-in phase.},
  language  = {en}
}
@article{GorfmanTsirelsonPucheretal.2006,
  author    = {Gorfman, Semen and Tsirelson, Vladimir and Pucher, Andreas and Morgenroth, Wolfgang and Pietsch, Ullrich},
  title     = {X-ray diffraction by a crystal in a permanent external electric field : electric-field-induced structural response in alpha-GaPO4},
  issn      = {0108-7673},
  doi       = {10.1107/S0108767305036111},
  year      = {2006},
  abstract  = {For the first time, site-selective distortion has been investigated for two different structural units in the ternary compound alpha-GaPO4 under the influence of a permanent external electric field. Based on 54 measured reflection intensities, the electric-field-induced distortion of PO4 and GaO4 tetrahedra in alpha-GaPO4 crystals is evaluated using a model of pseudoatomic displacements introduced recently [Gorfman, Tsirelson \& Pietsch (2005). Acta Cryst. A61, 387- 396]. A stronger variation of the P-O bond lengths in the PO4 tetrahedron was found compared to the bonds in the GaO4 tetrahedron. The different distortions of the tetrahedra owing to the electric field were analysed in terms of the valence charge density of alpha-GaPO4 and its topological characteristics. The larger charge of the P pseudoatom compared to the Ga atom was recognized as the main reason for the higher sensitivity of the PO4 tetrahedron to a permanent external electric field},
  language  = {en}
}
@article{PorȩbaRacioppiGarbarinoetal.2022,
  author    = {Porȩba, Tomasz and Racioppi, Stefano and Garbarino, Gaston and Morgenroth, Wolfgang and Mezouar, Mohamed},
  title     = {Investigating the structural symmetrization of CsI3 at high pressures through combined X-ray diffraction experiments and theoretical analysis},
  series = {Inorganic chemistry},
  volume    = {61},
  journal   = {Inorganic chemistry},
  number    = {28},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {0020-1669},
  doi       = {10.1021/acs.inorgchem.2c01690},
  pages     = {10977 -- 10985},
  year      = {2022},
  abstract  = {ABSTRACT: Structural evolution of cesium triiodide at high pressures has been revealed by synchrotron single-crystal X-ray diffraction. Cesium triiodide undergoes a first-order phase transition above 1.24(3) GPa from an orthorhombic to a trigonal system. This transition is coupled with severe reorganization of the polyiodide network from a layered to three-dimensional architecture. Quantum chemical calculations show that even though the two polymorphic phases are nearly isoenergetic under ambient conditions, the PV term is decisive in stabilizing the trigonal polymorph above the transition point. Phonon calculations using a non-local correlation functional that accounts for dispersion interactions confirm that this polymorph is dynamically unstable under ambient conditions. The high-pressure behavior of crystalline CsI3 can be correlated with other alkali metal trihalides, which undergo a similar sequence of structural changes upon load.},
  language  = {en}
}
@misc{SpiekermannHarderGilmoreetal.2019,
  author    = {Spiekermann, Georg and Harder, M. and Gilmore, Keith and Zalden, Peter and Sahle, Christoph J. and Petitgirard, Sylvain and Wilke, Max and Biedermann, Nicole and Weis, Thomas and Morgenroth, Wolfgang and Tse, John S. and Kulik, E. and Nishiyama, Norimasa and Yava{\c{s}}, Hasan and Sternemann, Christian},
  title     = {Persistent Octahedral Coordination in Amorphous GeO₂ Up to 100 GPa by Kβ'' X-Ray Emission Spectroscopy},
  series = {Postprints der Universit{\"a}t Potsdam Mathematisch-Naturwissenschaftliche Reihe},
  journal   = {Postprints der Universit{\"a}t Potsdam Mathematisch-Naturwissenschaftliche Reihe},
  number    = {699},
  issn      = {1866-8372},
  doi       = {10.25932/publishup-42775},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-427755},
  year      = {2019},
  abstract  = {We measure valence-to-core x-ray emission spectra of compressed crystalline GeO₂ up to 56 GPa and of amorphous GeO₂ up to 100 GPa. In a novel approach, we extract the Ge coordination number and mean Ge-O distances from the emission energy and the intensity of the Kβ'' emission line. The spectra of high-pressure polymorphs are calculated using the Bethe-Salpeter equation. Trends observed in the experimental and calculated spectra are found to match only when utilizing an octahedral model. The results reveal persistent octahedral Ge coordination with increasing distortion, similar to the compaction mechanism in the sequence of octahedrally coordinated crystalline GeO₂ high-pressure polymorphs.},
  language  = {en}
}
@article{SpiekermannHarderGilmoreetal.2019,
  author    = {Spiekermann, Georg and Harder, M. and Gilmore, Keith and Zalden, Peter and Sahle, Christoph J. and Petitgirard, Sylvain and Wilke, Max and Biedermann, Nicole and Weis, Thomas and Morgenroth, Wolfgang and Tse, John S. and Kulik, E. and Nishiyama, Norimasa and Yava{\c{s}}, Hasan and Sternemann, Christian},
  title     = {Persistent Octahedral Coordination in Amorphous GeO₂ Up to 100 GPa by Kβ'' X-Ray Emission Spectroscopy},
  series = {Physical Review X},
  volume    = {9},
  journal   = {Physical Review X},
  number    = {1},
  publisher = {American Physical Society by the American Institute of Physics},
  address   = {Melville, NY},
  issn      = {2469-9926},
  doi       = {10.1103/PhysRevX.9.011025},
  pages     = {10},
  year      = {2019},
  abstract  = {We measure valence-to-core x-ray emission spectra of compressed crystalline GeO₂ up to 56 GPa and of amorphous GeO₂ up to 100 GPa. In a novel approach, we extract the Ge coordination number and mean Ge-O distances from the emission energy and the intensity of the Kβ'' emission line. The spectra of high-pressure polymorphs are calculated using the Bethe-Salpeter equation. Trends observed in the experimental and calculated spectra are found to match only when utilizing an octahedral model. The results reveal persistent octahedral Ge coordination with increasing distortion, similar to the compaction mechanism in the sequence of octahedrally coordinated crystalline GeO₂ high-pressure polymorphs.},
  language  = {en}
}