A new monoclinic structure type for ternary gallide $MgCoGa_2$
| Autor: | Beata Rozdzynska-Kielbik, Volodymyr Pavlyuk, Grygoriy Dmytriv, I. V. Chumak, Wojciech Nitek, Helmut Ehrenberg, Wieslaw Lasocha, Nazar Pavlyuk |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
crystal structure
Chemistry Polyatomic ion chemical bonding Space group 02 engineering and technology Electronic structure Crystal structure 021001 nanoscience & nanotechnology 010403 inorganic & nuclear chemistry Condensed Matter Physics electronic structure 01 natural sciences 0104 chemical sciences hydrogenation properties Inorganic Chemistry Crystallography Chemical bond ternary gallide Lattice (order) Materials Chemistry Physical and Theoretical Chemistry 0210 nano-technology Ternary operation Monoclinic crystal system |
| Popis: | The crystal structure of MgCoGa2 (magnesium cobalt digallide) was solved by direct methods and refined in two space groups as P21/c (standard choice) and P21/n (non-standard choice). The refined lattice parameters for the standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 8.0264 (3) Å and β = 125.571 (3)°, and for the non-standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 6.5464 (2) Å and β = 94.217 (3)°. All parameters for MgCoGa2 refined to R 1 = 0.027 and wR 2 = 0.042 using 594 reflections. The crystal structure peculiarities of this compound are discussed. Particular attention has been given to relationships with other similar structures, such as YPd2Si and Fe3C. Crystallographic analysis, together with linear muffin-tin orbital electronic structure calculations, reveals the presence of three-dimensional polyatomic nets with partial covalent bonding between the Ga atoms. |
| Databáze: | OpenAIRE |
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