Ternary Alkali Metal Transition Metal Acetylides

Ruschewitz, Uwe

doi:10.1002/zaac.200600017

Cited by 24 publications

(27 citation statements)

References 44 publications

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“…With carbon as main group element, so far only LiAgC 2 and LiAuC 2 have been structurally characterized [88][89][90]. These compounds are acetylides with carbon-carbon triple bonds.…”

Section: Lithium-transition Metal-acetylidesmentioning

confidence: 99%

Lithium-Transition Metal-Tetrelides – Structure and Lithium Mobility

Pöttgen¹,

Dinges

Eckert

et al. 2010

Zeitschrift Für Physikalische Chemie

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Lithium / Tetrelides / Ionic Mobility / Crystal ChemistryLithium-transition metal (T)-tetrelides (tetr. = C, Si, Ge, Sn, Pb) are an interesting class of materials with greatly differing crystal structures. The transition metal and tetrel atoms build up covalently bonded networks which leave cavities or channels for the lithium atoms. Depending on the bonding of the lithium atoms to the polyanionic network one observes mobility of the lithium atoms. The crystal chemistry, chemical bonding, 7 Li solid state NMR, and the electrochemical behavior of the tetrelides are reviewed herein.

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“…With carbon as main group element, so far only LiAgC 2 and LiAuC 2 have been structurally characterized [88][89][90]. These compounds are acetylides with carbon-carbon triple bonds.…”

Section: Lithium-transition Metal-acetylidesmentioning

confidence: 99%

Lithium-Transition Metal-Tetrelides – Structure and Lithium Mobility

Pöttgen¹,

Dinges

Eckert

et al. 2010

Zeitschrift Für Physikalische Chemie

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“…However, due to its explosivity when heated to 240 o C, or due to mechanical impact or electrical ark 12 its application is rendered unsafe in batteries. Conjugated 1D polymers occur in many other materials, especially in coordination polymers, such as CuCN, AgCN, AuCN or ternary acetylides 13,14 .…”

Section: Introductionmentioning

confidence: 99%

Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-LixBN2 (1 ⩽ x ⩽ 3)

Németh

2014

The Journal of Chemical Physics

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Ultrahigh energy density batteries based on α-Li x BN 2 (1≤x≤3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN 2 + 2 Li + + 2 e − Li 3 BN 2 electrochemical cell reaction leads to a voltage of 3.62 V (vs Li/Li + ), theoretical energy densities of 3251 Wh/kg and 5927 Wh/L, with capacities of 899 mAh/g and 1638 mAh/cm 3 , while the cell volume of α-Li 3 BN 2 changes only 2.8 % per two-electron transfer. These values are far superior to the best existing or theoretically designed intercalation or conversion-based positive electrode materials. For comparison, the theoretical energy density of a Li-O 2 /peroxide battery is 3450 Wh/kg (including the weight of O 2 ), that of a Li-S battery is 2600 Wh/kg, that of Li 3 Cr(BO 3 )(PO 4 ) (one of the best designer intercalation materials) is 1700 Wh/kg, while already commercialized LiCoO 2 allows for 568 Wh/kg. α-Li 3 BN 2 is also known as a good Li-ion conductor with experimentally observed 3 mS/cm ionic conductivity and 78 kJ/mol (≈ 0.8 eV) activation energy of conduction. The attractive features of α-Li x BN 2 (1≤x≤3) are based on a crystal lattice of 1D conjugated polymers with -Li-N-B-N-repeating units. When some of the Li is deintercalated from α-Li 3 BN 2 the crystal becomes a metallic electron conductor, based on the underlying 1D conjugated π electron system. Thus α-Li x BN 2 (1≤x≤3) represents a new type of 1D conjugated polymers with great potential for energy storage and other applications. IntroductionThere is a quest for materials that would allow for storing large amounts of energy per unit weight and volume and can be utilized as electroactive species in electrochemical energy storage devices. These materials typically serve as part of the positive electrode of batteries while negative electrodes may be composed of bulk metals, such as Li, Na, Mg, Al, etc, or as electrically and ionically conductive composite materials containing these metals. The driving force of the discharge process in batteries is the chemical potential difference of electrons and mobile cations in the positive and negative electrodes manifesting as voltage between the current collectors. Main stream battery research focuses on improving Li-ion batteries that are based on positive electrode materials capable of intercalating/deintercalating Li + ions during the charge/discharge processes. . In practice, these values are far smaller due to additional materials that are needed for practical implementations of the corresponding electrochemistries. For example, best realized Li-S batteries allow for 300-500 Wh/kg 3 which is still significantly better than that of commercially available batteries (130-200 Wh/kg, based on LiMO 2 ). For intercalationbased cathode materials there is typically a factor of 3-4 difference between the theoretical and practical energy density values. Research is also conducted on metal-air type batteries that have extremely large theoretical energy densities. A rechargeable Li-O 2 /peroxi...

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“…Within space group Amm2 a structural model with reasonable Ag-C distances, but unusual bent [Ag(CCCH 3 ) 2 ] -units was found, which has been presented briefly. [10,11] Bond-analytical COHP calculations on this A centered structure, however, yielded distinctly antibonding Ag-C interactions at the Fermi level (see Figure S11, Supporting Information), thereby clearly indicating that the structural motif is inherently unstable. In such a scenario, one may expect the material to locally or globally distort in terms of its structure to eventually annihilate these destabilizing antibonding states at ε F .…”

Section: Resultsmentioning

confidence: 94%

“…This is the expected coordination for d 10 Ag + and in www.zaac.wiley-vch.de 3129 sharp contrast to the bent coordination found earlier. [10,11] As all compounds are isostructural in the following only the crystal structure of 1 will be discussed in detail. were found, determined from neutron powder diffraction data.…”

Section: Resultsmentioning

confidence: 99%

“…In space group Amm2 a structural model with unusual bent [Ag(C 3 H 3 ) 2 ] -units was obtained, which was presented on a conference [10] and in a review. [11] Subsequent theoretical calculations, however, clearly indicated that this bent structural motif cannot be stable. [12] In the following we will present a new elucidation of these crystal structures based on a complementary approach using diffraction, spectroscopic, and theoretical methods.…”

Section: Introductionmentioning

confidence: 97%

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