Ternäre Halogenide vom Typ A3MX6. VI [1]. Ternäre Chloride der Selten‐Erd‐Elemente mit Lithium, Li3MCl6 (M  TbLu, Y, Sc): Synthese, Kristallstrukturen und Ionenbewegung

Bohnsack, A.; Stenzel, Frauke; Zajonc, A.; Balzer, Gert; Wickleder, Ma­thias S.; Meyer, Gerd

doi:10.1002/zaac.19976230710

Cited by 87 publications

(96 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The structure of Li 3 ErCl 6 was initially solved by Bohnsack et al. using single crystals obtained by a slow-cooling synthesis method of a stoichiometric mixture of ErCl 3 and LiCl, and the structure is shown in Figure 8A (Bohnsack et al., 1997). The chloride atoms build up a hexagonally closed packed lattice with octahedral voids that are partially occupied.…”

Section: Resultsmentioning

confidence: 99%

High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

et al. 2019

View full text Add to dashboard Cite

Summary Low lithium-ion migration barriers have recently been associated with low average vibrational frequencies or phonon band centers, further helping identify descriptors for superionic conduction. To further explore this correlation, here we present the computational screening of ∼14,000 Li-containing compounds in the Materials Project database using a descriptor based on lattice dynamics reported recently to identify new promising Li-ion conductors. An efficient computational approach was optimized to compute the average vibrational frequency or phonon band center of ∼1,200 compounds obtained after pre-screening based on structural stability, band gap, and their composition. Combining a low computed Li phonon band center with large computed electrochemical stability window and structural stability, 18 compounds were predicted to be promising Li-ion conductors, one of which, Li 3 ErCl 6 , has been synthesized and exhibits a reasonably high room-temperature conductivity of 0.05–0.3 mS/cm, which shows the promise of Li-ion conductor discovery based on lattice dynamics.

show abstract

Section: Resultsmentioning

confidence: 99%

High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

et al. 2019

View full text Add to dashboard Cite

show abstract

“…In the fully ordered structure the occupancy of M2 would be equal to 100%. However, suggested by Asano et al [31] and previously shown in single-crystal X-ray diffraction, [38] there seems to exist a site disorder, in which some previous M2 cations are located on another M3 position. This new M3 site can be regarded as the M2-equivalent position in the (001) plane, i.e., translated by half a unit cell in the z-direction (see Figure 1).…”

Section: And Thementioning

confidence: 89%

Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li₃MCl₆ (M = Y, Er) Superionic Conductors

Schlem

Muy

Prinz

et al. 2019

Advanced Energy Materials

235

402

View full text Add to dashboard Cite

The lithium‐conducting, rare‐earth halides, Li3MX6 (M = Y, Er; X = Cl, Br), have garnered significantly rising interest recently, as they have been reported to have oxidative stability and high ionic conductivities. However, while a multitude of materials exhibit a superionic conductivity close to 1 mS cm−1, the exact design strategies to further improve the ionic transport properties have not been established yet. Here, the influence of the employed synthesis method of mechanochemical milling, compared to subsequent crystallization routines as well as classic solid‐state syntheses on the structure and resulting transport behavior of Li3ErCl6 and Li3YCl6 are explored. Using a combination of X‐ray diffraction, pair distribution function analysis, density functional theory, and impedance spectroscopy, insights into the average and local structural features that influence the underlying transport are provided. The existence of a cation defect within the structure in which Er/Y are disordered to a new position strongly benefits the transport properties. A synthetically tuned, increasing degree of this disordering leads to a decreasing activation energy and increasing ionic conductivity. This work sheds light on the possible synthesis strategies and helps to systematically understand and further improve the properties of this class of materials.

show abstract

“…In contrast, no ternary chloride is formed during the synthesis of LiSc(BH 4 ) 4 from LiBH 4 and ScCl 3 , even though Li 3 ScCl 6 exists. 49 Between 390 and 412 K, LiSc(BH 4 ) 4 decomposes to LiBH 4 and an amorphous decomposition product 50 (see Figure S2, Supporting Information) similar to the formation of KBH 4 51 To release all hydrogen from the sample, heating up to 623 K is needed. Figure S3 of the Supporting Information.…”

Section: Xkcl(s)mentioning

confidence: 99%

Structure and Characterization of KSc(BH₄)₄

et al. 2010

View full text Add to dashboard Cite

A new potassium scandium borohydride, KSc(BH 4 ) 4 , is presented and characterized by a combination of in situ synchrotron radiation powder X-ray diffraction, thermal analysis, and vibrational and NMR spectroscopy. The title compound, KSc(BH 4 ) 4 , forms at ambient conditions in ball milled mixtures of potassium borohydride and ScCl 3 together with a new ternary chloride K 3 ScCl 6 , which is also structurally characterized. This indicates that the formation of KSc(BH 4 ) 4 differs from a simple metathesis reaction, and the highest scandium borohydride yield (∼31 mol %) can be obtained with a reactant ratio KBH 4 :ScCl 3 of 2:1. KSc(BH 4 ) 4 crystallizes in the orthorhombic crystal system, a ) 11.856(5), b ) 7.800(3), c ) 10.126 (6) 4 can be seen as a distorted variant of orthorhombic neptunium, Np, metal. Thermal expansion of KSc(BH 4 ) 4 in the temperature range RT to 405 K is anisotropic, and the lattice parameter b shows strong nonlinearity upon approaching the melting temperature. The vibrational and NMR spectra are consistent with the structural model, and previous investigations of the related compounds ASc(BH 4 ) 4 with A ) Li, Na. KSc(BH 4 ) 4 is stable from RT up to ∼405 K, where the compound melts and then releases hydrogen in two rapid steps approximately at 460-500 K and 510-590 K. The hydrogen release involves the formation of KBH 4 , which reacts with K 3 ScCl 6 and forms a solid solution, K(BH 4 ) 1-x Cl x . The ternary potassium scandium chloride K 3 ScCl 6 observed in all samples has a monoclinic structure at room temperature, P2 1 /a, a ) 12.729(3), b ) 7.367(2), c ) 12.825(3) Å, ) 109.22(2)°, V ) 1135.6(4) Å 3

show abstract

Ternäre Halogenide vom Typ A₃MX₆. VI [1]. Ternäre Chloride der Selten‐Erd‐Elemente mit Lithium, Li₃MCl₆ (M  TbLu, Y, Sc): Synthese, Kristallstrukturen und Ionenbewegung

Cited by 87 publications

References 23 publications

High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li₃MCl₆ (M = Y, Er) Superionic Conductors

Structure and Characterization of KSc(BH₄)₄

Contact Info

Product

Resources

About

Ternäre Halogenide vom Typ A3MX6. VI [1]. Ternäre Chloride der Selten‐Erd‐Elemente mit Lithium, Li3MCl6 (M  TbLu, Y, Sc): Synthese, Kristallstrukturen und Ionenbewegung

Cited by 87 publications

References 23 publications

High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

High-Throughput Screening of Solid-State Li-Ion Conductors Using Lattice-Dynamics Descriptors

Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li3MCl6 (M = Y, Er) Superionic Conductors

Structure and Characterization of KSc(BH4)4

Contact Info

Product

Resources

About

Ternäre Halogenide vom Typ A₃MX₆. VI [1]. Ternäre Chloride der Selten‐Erd‐Elemente mit Lithium, Li₃MCl₆ (M  TbLu, Y, Sc): Synthese, Kristallstrukturen und Ionenbewegung

Mechanochemical Synthesis: A Tool to Tune Cation Site Disorder and Ionic Transport Properties of Li₃MCl₆ (M = Y, Er) Superionic Conductors

Structure and Characterization of KSc(BH₄)₄