The role of beryllium in alloys, Zintl phases and intermetallic compounds

Janka, Oliver; Pöttgen, Rainer

doi:10.1515/znb-2019-0105

Cited by 16 publications

(6 citation statements)

References 129 publications

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“…[31] The coloring type in AuBe 5 leads to two different beryllium coordination patterns, Be1@Be 12 Au 4 and Be2@Be 9 Au 3 . [114] The superstructures observed for TmNi 2 [98] extend the branch of MgCu 4 Sn in the Bärnighausen tree discussed above. A klassengleiche symmetry reduction of index 4 (k4) from F � 43m to P � 43m leads to the high-temperature polymorph.…”

Section: Mgcu 2 Superstructuresmentioning

confidence: 63%

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Laves phases: superstructures induced by coloring and distortions

Gießelmann

Pöttgen

Janka

2023

Zeitschrift anorg allge chemie

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The structural chemistry of Laves phases, especially with respect to their superstructures induced by coloring and distortions is discussed. Starting from the three classical Laves phases MgCu2, MgZn2 and MgNi2, the more complex Komura phases are derived. Different possibilities of their description are summarized. In the second part, the superstructures are discussed based on their respective prototypes. The crystal chemical relationships are illustrated based on group‐subgroup descriptions using the Bärnighausen formalism.

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Section: Mgcu 2 Superstructuresmentioning

confidence: 63%

“…So far, more than 170 entries are listed in the Pearson database [31] . The coloring type in AuBe 5 leads to two different beryllium coordination patterns, Be1@Be 12 Au 4 and Be2@Be 9 Au 3 [114] …”

Section: Binary and Ternary Laves Phases – Superstructuresmentioning

confidence: 99%

Laves phases: superstructures induced by coloring and distortions

Gießelmann

Pöttgen

Janka

2023

Zeitschrift anorg allge chemie

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“…60 Both the compounds exhibit hexagonal structure with the same P6 3 /mmc space group (No. 194) 61 and have approximately identical atomic coordinates. The representative crystal structures are depicted in Figure 1.…”

Section: Crystallographic Structure and Thermal Stabilitymentioning

confidence: 99%

NaBeAs and NaBeSb: Novel Ternary Pnictides with Enhanced Thermoelectric Performance

et al. 2023

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Thermoelectrics is a clean energy technology that converts thermal energy into electrical energy and provides an environmentally friendly and viable route to produce electricity. In this work, we thoroughly explore the thermoelectric performance of two novel ternary pnictide compounds, NaBeAs and NaBeSb, using full ab initio calculations and solving linear Boltzmann transport equations. We predict that both compounds exhibit excellent dynamical and thermal stability. The combined effect of low phonon group velocity and weak bonding interaction results in intrinsic low lattice thermal conductivities of 1.41 and 0.59 W/mK for NaBeAs and NaBeSb, respectively, in the z-axis direction at 600 K. The electronic structure exhibits high conduction band degeneracy, which results in favorable electrical transport characteristics. The unique combination of very low lattice thermal conductivity and good electrical transport properties leads to excellent n-type thermoelectric properties. Furthermore, in n-type doping, the figures of merit reach 1.82 and 4.26 for NaBeAs and NaBeSb at 600 K. Our findings show that both compounds are promising n-type thermoelectric materials at medium temperatures.

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“…The resulting Al – polyanion holding four valence electrons per atom then forms the very same diamond-type substructure as the isoelectronic element silicon . Subsequent researchers expanded the original concept significantly into the current model of bonding in electron-precise intermetallic compounds. − Expert discussions of the various aspects of the Zintl concept have been given in recent comprehensive reviews. − …”

Section: Introductionmentioning

confidence: 99%

Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca₅Si₃ and CaSi₃

Finzel,

Schwarz

2024

Inorg. Chem.

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Silicon dumbbells constitute identifiable anionic molecular species in Zintl phases and so-called covalent metals holding units with homopolar bonding inside a metallic framework. Based on electron-precise Ca 5 Si 3 and metallic CaSi 3 , the chemical bonding in Si 2 units is investigated by computational quantum chemical methods considering the dual nature of the wave function. This concerted wave-vector and real space study substantiates that the Si 2 dumbbells in Ca 5 Si 3 can be referred to as molecular building units Si 2 6− with additional metallic and ionic contributions in the solid. In the covalent metal CaSi 3 , however, the bonding within the dumbbells falls short of fulfilling the octet rule. As a result, antibonding states of the Si 2 building units are depopulated and attend metallic interactions, simultaneously giving rise to stronger covalent Si−Si bonds.

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The role of beryllium in alloys, Zintl phases and intermetallic compounds

Cited by 16 publications

References 129 publications

Laves phases: superstructures induced by coloring and distortions

Laves phases: superstructures induced by coloring and distortions

NaBeAs and NaBeSb: Novel Ternary Pnictides with Enhanced Thermoelectric Performance

Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca₅Si₃ and CaSi₃

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The role of beryllium in alloys, Zintl phases and intermetallic compounds

Cited by 16 publications

References 129 publications

Laves phases: superstructures induced by coloring and distortions

Laves phases: superstructures induced by coloring and distortions

NaBeAs and NaBeSb: Novel Ternary Pnictides with Enhanced Thermoelectric Performance

Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca5Si3 and CaSi3

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Zintl Phase versus Covalent Metal: Chemical Bonding in Silicon Dumbbells of Ca₅Si₃ and CaSi₃