Bor-Schwefel- und Bor-Selen-Verbindungen – von Prinzipien einzigartiger Molekülstrukturen zu neuartigen Polymermaterialien

Conrad, Olaf; Jansen, Christoph; Krebs, Bernt

doi:10.1002/(sici)1521-3757(19981204)110:23<3396::aid-ange3396>3.0.co;2-s

Cited by 29 publications

(3 citation statements)

References 71 publications

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“…Doping with LiI was reported to increase the lithium conductivity by an order of magnitude, but the oxidation of iodine resulted in a too narrow electrochemical stability window for use in SSLIBs. , Sulfide-based glassy conductors also tend to be quite hygroscopic, which can present stability and performance issues in battery applications . The crystalline phases of the Li–B–S system and their solid solutions were first studied with Li NMR in the 1990s, including their ionic transport properties, but we find no reports of ionic conductivity or electrochemical stability in these works. − …”

Section: Introductionmentioning

confidence: 90%

Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium–Boron–Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes

Sendek

Cubuk

Ransom

et al. 2020

ACS Appl. Mater. Interfaces

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We report a solid-state Li-ion electrolyte predicted to exhibit simultaneously fast ionic conductivity, wide electrochemical stability, low cost, and low mass density. We report exceptional density functional theory (DFT)-based room-temperature single-crystal ionic conductivity values for two phases within the crystalline lithium–boron–sulfur (Li–B–S) system: 62 (+9, −2) mS cm–1 in Li5B7S13 and 80 (−56, −41) mS cm–1 in Li9B19S33. We report significant ionic conductivity values for two additional phases: between 0.0056 and 0.16 mS/cm –1 in Li2B2S5 and between 0.0031 and 9.7 mS cm–1 in Li3BS3 depending on the room-temperature extrapolation scheme used. To our knowledge, our prediction gives Li9B19S33 and Li5B7S13 the second and third highest reported DFT-computed single-crystal ionic conductivities of any crystalline material. We compute the thermodynamic electrochemical stability window widths of these materials to be 0.50 V for Li5B7S13, 0.16 V for Li2B2S5, 0.45 V for Li3BS3, and 0.60 V for Li9B19S33. Individually, these materials exhibit similar or better ionic conductivity and electrochemical stability than the best-known sulfide-based solid-state Li-ion electrolyte materials, including Li10GeP2S12 (LGPS). However, we predict that electrolyte materials synthesized from a range of compositions in the Li–B–S system may exhibit even wider thermodynamic electrochemical stability windows of 0.63 V and possibly as high as 3 V or greater. The Li–B–S system also has a low elemental cost of approximately 0.05 USD/m2 per 10 μm thickness, which is significantly lower than that of germanium-containing LGPS, and a comparable mass density below 2 g/cm3. These fast-conducting phases were initially brought to our attention by a machine learning-based approach to screen over 12,000 solid electrolyte candidates, and the evidence provided here represents an inspiring success for this model.

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Section: Introductionmentioning

confidence: 90%

Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium–Boron–Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes

Sendek

Cubuk

Ransom

et al. 2020

ACS Appl. Mater. Interfaces

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“…The structures of nitridoborate ions are closely related to those of known molecules or anions. With CO, CO 2 , [C 2 O 4 ] 2− , and [CO 3 ] 2− the chemistry of the carbon oxides does not have the hypothetical trimer of carbon dioxide C 3 O 6 which is known for nitridoborates as [B 3 N 6 ] 9− , for oxoborates as [B 3 O 6 ] 3− ,40 and for thioborates as [B 3 S 6 ] 3− 41. Relationships to these ions (and molecules) as well as the validity of the octet rule characterize the electronic conditions and finally the charges of nitridoborate ions.…”

Section: Nitridoborate Ionsmentioning

confidence: 99%

Nitridoborates of the Lanthanides: Synthesis, Structure Principles, and Properties of a New Class of Compounds

Blaschkowski

Jing

Meyer

2002

Angew. Chem. Int. Ed.

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Investigations of the nitridoborates of lanthanides (Ln) have progressed significantly during the last few years. New compounds have been synthesized and characterized and are presented here together with some of their properties. Currently two distinct methods serve for the preparation of nitridoborate compounds; either hexagonal boron nitride undergoes a fragmentation through the reaction with LnN, or dinitridoborate ions are converted into other nitridoborate ions. Lanthanide nitridoborates contain molecular anions such as [BN]n-, [BN2]3-, [B2N4]8-, [B3N6]9-, and [BN3]6- which may occur in combinations with other nitridoborates or with additional nitride ions. In crystal structures of lanthanide nitridoborates these anions are arranged in layers and are surrounded by metal atoms in a characteristic fashion. Terminal N atoms are capped by metal atoms forming a square-pyramid, and B atoms prefer a trigonal-prismatic environment of metal atoms. Nitridoborates form saltlike as well as metal-rich compounds and have the potential to show a lot of what are considered to be important solid-state properties, thus they have a good chance to establish their position within the group of relevant materials.

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“…A verification of these results was not possible. In the higher homologues of the boron and silicon chalcogenides (B 2 S 3 , − SiS 2 , SiSe 2 , SiTe 2 16 ) the formation of B 2 S 2 , Si 2 S 2 , Si 2 Se 2 , and Si 2 Te 2 rings is not uncommon. This is due to the lower ionicity and the remarkable larger distances inside the four-membered rings.…”

mentioning

confidence: 99%

Multianvil High-Pressure Synthesis of Dy₄B₆O₁₅: The First Oxoborate with Edge-Sharing BO₄ Tetrahedra

2002

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Bor-Schwefel- und Bor-Selen-Verbindungen – von Prinzipien einzigartiger Molekülstrukturen zu neuartigen Polymermaterialien

Cited by 29 publications

References 71 publications

Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium–Boron–Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes

Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium–Boron–Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes

Nitridoborates of the Lanthanides: Synthesis, Structure Principles, and Properties of a New Class of Compounds

Multianvil High-Pressure Synthesis of Dy₄B₆O₁₅: The First Oxoborate with Edge-Sharing BO₄ Tetrahedra

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Bor-Schwefel- und Bor-Selen-Verbindungen – von Prinzipien einzigartiger Molekülstrukturen zu neuartigen Polymermaterialien

Cited by 29 publications

References 71 publications

Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium–Boron–Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes

Combining Superionic Conduction and Favorable Decomposition Products in the Crystalline Lithium–Boron–Sulfur System: A New Mechanism for Stabilizing Solid Li-Ion Electrolytes

Nitridoborates of the Lanthanides: Synthesis, Structure Principles, and Properties of a New Class of Compounds

Multianvil High-Pressure Synthesis of Dy4B6O15: The First Oxoborate with Edge-Sharing BO4 Tetrahedra

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Multianvil High-Pressure Synthesis of Dy₄B₆O₁₅: The First Oxoborate with Edge-Sharing BO₄ Tetrahedra