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Open AccessArticle

High-Pressure Modification of BiI3

1
Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187 Dresden, Germany
2
High-Pressure Diffraction Beamline ID15B, European Synchrotron Radiation Facility, 38043 Grenoble, France
3
Experimentalphysik II, Universität Augsburg, Universitätsstraße 1, 86159 Augsburg, Germany
*
Author to whom correspondence should be addressed.
Inorganics 2019, 7(12), 143; https://doi.org/10.3390/inorganics7120143
Received: 18 November 2019 / Revised: 6 December 2019 / Accepted: 9 December 2019 / Published: 13 December 2019
(This article belongs to the Special Issue Structure, Properties, and Bonding in Solid State Compounds)
Structural and optical properties as well as chemical bonding of BiI3 at elevated pressures are investigated by means of refinements of X-ray powder diffraction data, measurements of the optical absorption, and calculations of the band structure involving bonding analysis in real space. The data evidence the onset of a phase transition from trigonal (hR24) BiI3 into PuBr3-type (oS16) BiI3 around 4.6 GPa. This high-pressure modification remains stable up to 40 GPa, the highest pressure of this study. The phase exhibits semiconducting properties with constantly decreasing band gap between 5 and 18 GPa. Above this pressure, the absorbance edge broadens significantly. Extrapolation of the determined band gap values implies a semiconductor to metal transition at approximately 35 GPa. The value is in accordance with subtle structural anomalies and the results of band structure calculations. Topological analysis of the computed electron density and the electron-localizability indicator reveal fingerprints for weak covalent Bi-I contributions in addition to dominating ionic interactions for both modifications. View Full-Text
Keywords: band gap; bismuth; chemical bonding; high-pressure; iodine; optical absorbance; phase transition; semiconductor to metal transition; X-ray powder diffraction; band structure calculation band gap; bismuth; chemical bonding; high-pressure; iodine; optical absorbance; phase transition; semiconductor to metal transition; X-ray powder diffraction; band structure calculation
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MDPI and ACS Style

Schwarz, U.; Wosylus, A.; Schmidt, M.; Akselrud, L.; Ormeci, A.; Hanfland, M.; Hermann, V.; Kuntscher, C. High-Pressure Modification of BiI3. Inorganics 2019, 7, 143. https://doi.org/10.3390/inorganics7120143

AMA Style

Schwarz U, Wosylus A, Schmidt M, Akselrud L, Ormeci A, Hanfland M, Hermann V, Kuntscher C. High-Pressure Modification of BiI3. Inorganics. 2019; 7(12):143. https://doi.org/10.3390/inorganics7120143

Chicago/Turabian Style

Schwarz, Ulrich; Wosylus, Aron; Schmidt, Marcus; Akselrud, Lev; Ormeci, Alim; Hanfland, Michael; Hermann, Volker; Kuntscher, Christine. 2019. "High-Pressure Modification of BiI3" Inorganics 7, no. 12: 143. https://doi.org/10.3390/inorganics7120143

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