Exploring order–disorder structural transitions in the Li–Nb–N–O system: The new antifluorite oxynitride Li11NbN4O2

Cabana, Jordi; Casas‐Cabañas, Montse; Santner, Heinrich; Fuertes, Amparo

doi:10.1016/j.jssc.2010.05.012

Cited by 5 publications

(2 citation statements)

References 59 publications

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“…Li 7 NbN 4 [172], Li 3 AlN 2 [173], Li 6 WN 4 [174], or Li 4 TaN 3 [175], nor in the niobium-doped oxynitride Li 16 Nb 2 N 8 O 1 [176]. The doped halides LiAuF 4 [177] and LiInNb 3 Cl 9 [178] also show no diffusive behavior.…”

Section: Non-diffusive Structuresmentioning

confidence: 99%

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High-throughput computational screening for solid-state Li-ion conductors

Kahle

Marcolongo

Marzari

2020

Energy Environ. Sci.

119

106

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We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from ∼1400 unique Licontaining materials, of which ∼900 are insulators at the level of density-functional theory. For those, we calculate the diffusion coefficient in a highly automated fashion, using extensive molecular dynamics simulations on a potential energy surface (the recently published pinball model) fitted on first-principles forces. The ∼130 most promising candidates are studied with full first-principles molecular dynamics, first at high temperature and then more extensively for the 78 most promising candidates. The results of the first-principles simulations of the candidate solid-state electrolytes found are discussed in detail.of superionic conductors is the recent discovery of Li-argyrodites [22], with the general formula Li 7 PS 5 X (X=Cl, Br, I) or Li 7 PS 6 (sulphur can be replaced with oxygen, but this reduces the ionic conductivity [23]). Third, Li-containing NASICONs (sodium superionic conductors) are phosphates with the structural formula Li 1+6x X 4+2−x Y 3+x (PO

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Section: Non-diffusive Structuresmentioning

confidence: 99%

“…We observe no diffusion in the doped nitrides Li 2 CeN 2 , Li 5 ReN 4[170], Li 7 PN 4 , Li 3 ScN 2[171], Li 7 NbN 4[172], Li 3 AlN 2[173], Li 6 WN 4[174], or Li 4 TaN 3[175], nor in the niobium-doped oxynitride Li 16 Nb 2 N 8 O 1[176]. The doped halides LiAuF 4[177] and LiInNb 3 Cl 9[178] also show no dif-…”

mentioning

confidence: 99%

High-throughput computational screening for solid-state Li-ion conductors

Kahle

Marcolongo

Marzari

2020

Energy Environ. Sci.

119

106

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Nitrides of Non‐Main Group Elements

Höhn

Niewa

2017

Handbook of Solid State Chemistry

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In the last two decades, there has been a renewed interest in the chemistry of nitrides and nitridometalates. Both binary and higher nitridesMxNyhave already featured prominently as refractory materials, corrosion‐ and mechanical wear‐resistant coatings, hard materials, and hard magnets; thin films are used as diffusion barriers in integrated circuits.Whereas research on binary transition metal nitrides is mostly driven by technical and economic interests, the investigation on nitridometalates primarily focuses on exploration with respect to the development of new synthetic strategies and the design of new materials. Within this field of interest, especially the nitride chemistry of rare earth metals is still comparably undeveloped.Chemical bonding in binary nitrides varies from primarily salt‐like via covalent to metallic, whereas nitridometalates are best described as containing covalent complex anions [MxNy]z−with alkali, alkaline earth, or rare earth metal cations providing electroneutrality.

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Fluorite‐Type Transition Metal Oxynitrides

Tessier

2017

Handbook of Solid State Chemistry

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This chapter gives an overview of the chemistry of transition metal oxynitrides with structures of the fluorite type. Each structure type among fluorites, antifluorites, bixbyites and antibixbyites, scheelites, and pyrochlores is described and illustrated with corresponding materials and applications. The study of two defect fluorite solid solutions in the R–W–O–N and R–Ta–O–N systems complete this chapter.

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Exploring order–disorder structural transitions in the Li–Nb–N–O system: The new antifluorite oxynitride Li11NbN4O2

Cited by 5 publications

References 59 publications

High-throughput computational screening for solid-state Li-ion conductors

High-throughput computational screening for solid-state Li-ion conductors

Nitrides of Non‐Main Group Elements

Fluorite‐Type Transition Metal Oxynitrides

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