Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40)
The ternary magnesium/lithium boride, MgxLi3 − xB48 − y (x = 1.11, y = 0.40, idealized formula MgLi2B48), crystallizes as its own structure type in P43212, which is closely related to the structural family comprising α-AlB12, Be0.7Al1.1B22 and tetragonal β-boron. The asymmetric unit of title structu...
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| Format: | Article |
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International Union of Crystallography
2024-01-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2056989023009969 |
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| author | Nazar Pavlyuk Viktoria Milashius Vasyl Kordan Volodymyr Pavlyuk |
| author_facet | Nazar Pavlyuk Viktoria Milashius Vasyl Kordan Volodymyr Pavlyuk |
| author_sort | Nazar Pavlyuk |
| collection | DOAJ |
| description | The ternary magnesium/lithium boride, MgxLi3 − xB48 − y (x = 1.11, y = 0.40, idealized formula MgLi2B48), crystallizes as its own structure type in P43212, which is closely related to the structural family comprising α-AlB12, Be0.7Al1.1B22 and tetragonal β-boron. The asymmetric unit of title structure contains two statistical mixtures Mg/Li in Wyckoff sites 8b with relative occupancies Mg:Li = 0.495 (9):0.505 (9) and 4a with Mg:Li = 0.097 (8):0.903 (8). The boron atoms occupy 23 8b sites and two 4a sites. One of the latter sites has a partial occupancy factor of 0.61 (2). Both unique Mg/Li atoms adopt a twelvefold coordination environment in the form of truncated tetrahedra (Laves polyhedra). These polyhedra are connected by triangular faces to four [B12] icosahedra. The boron atoms exhibit four kinds of polyhedra, namely pentagonal pyramid (coordination number CN = 6), distorted tetragonal pyramid (CN = 5), bicapped hexagon (CN = 8) and gyrobifastigium (CN = 8). At the gas hydrogenation of MgLi2B48 alloy, formation of the eutectic composite hydride LiBH4+Mg(BH4)2 and amorphous boron is observed. In the temperature range 543–623 K, the hydride eutectics decompose, forming MgH2, LiH, MgB4, B and H2. |
| first_indexed | 2024-03-08T16:39:29Z |
| format | Article |
| id | doaj.art-c0e0116866c04f7787a4643c3768efaf |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-03-08T16:39:29Z |
| publishDate | 2024-01-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-c0e0116866c04f7787a4643c3768efaf2024-01-05T10:36:43ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902024-01-01801101310.1107/S2056989023009969nu2001Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40)Nazar Pavlyuk0Viktoria Milashius1Vasyl Kordan2Volodymyr Pavlyuk3Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya str., 6, 79005, Lviv, UkraineDepartment of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya str., 6, 79005, Lviv, UkraineDepartment of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya str., 6, 79005, Lviv, UkraineDepartment of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla i Mefodiya str., 6, 79005, Lviv, UkraineThe ternary magnesium/lithium boride, MgxLi3 − xB48 − y (x = 1.11, y = 0.40, idealized formula MgLi2B48), crystallizes as its own structure type in P43212, which is closely related to the structural family comprising α-AlB12, Be0.7Al1.1B22 and tetragonal β-boron. The asymmetric unit of title structure contains two statistical mixtures Mg/Li in Wyckoff sites 8b with relative occupancies Mg:Li = 0.495 (9):0.505 (9) and 4a with Mg:Li = 0.097 (8):0.903 (8). The boron atoms occupy 23 8b sites and two 4a sites. One of the latter sites has a partial occupancy factor of 0.61 (2). Both unique Mg/Li atoms adopt a twelvefold coordination environment in the form of truncated tetrahedra (Laves polyhedra). These polyhedra are connected by triangular faces to four [B12] icosahedra. The boron atoms exhibit four kinds of polyhedra, namely pentagonal pyramid (coordination number CN = 6), distorted tetragonal pyramid (CN = 5), bicapped hexagon (CN = 8) and gyrobifastigium (CN = 8). At the gas hydrogenation of MgLi2B48 alloy, formation of the eutectic composite hydride LiBH4+Mg(BH4)2 and amorphous boron is observed. In the temperature range 543–623 K, the hydride eutectics decompose, forming MgH2, LiH, MgB4, B and H2.http://scripts.iucr.org/cgi-bin/paper?S2056989023009969crystal structureintermetallic compoundshydrides |
| spellingShingle | Nazar Pavlyuk Viktoria Milashius Vasyl Kordan Volodymyr Pavlyuk Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) Acta Crystallographica Section E: Crystallographic Communications crystal structure intermetallic compounds hydrides |
| title | Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) |
| title_full | Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) |
| title_fullStr | Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) |
| title_full_unstemmed | Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) |
| title_short | Synthesis, crystal structure and hydrogenation properties of MgxLi3 − xB48 − y (x = 1.11, y = 0.40) |
| title_sort | synthesis crystal structure and hydrogenation properties of mgxli3 xb48 y x 1 11 y 0 40 |
| topic | crystal structure intermetallic compounds hydrides |
| url | http://scripts.iucr.org/cgi-bin/paper?S2056989023009969 |
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