Li3Al(MoO2)2O2(AsO4)2

Hajji, Mohamed; Zid, Mohamed Faouzi; Driss, Ahmed

doi:10.1107/s160053680900631x

Cited by 3 publications

(1 citation statement)

References 20 publications

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“…The same applies to the silicates LiBSi 2 O 6 [190], L 2 Si 3 O 7 [191], LiYSiO 4 , Li 3 AlSiO 5 [192], and Li 2 Si 2 O 5 [193], and the tellurates Li 3 TeO 3 [194], Li 4 TeO 5 [195], and Li 6 TeO 6 [196], Also the tantalate Li 6 Sr 3 Ta 2 O 11 [197], studied for its photoluminescence, is a poor ionic conductor, as is the La-doped carbonate LiLaC 2 O 3 [198], or the K-doped aluminate Li 4 KAlO 4 [199]. The zincates, molybdates and arsenates we classify as nondiffusive are: Li 2 MoO 4 [200], LiZnAsO 4 [201], Li 3 AlMo 2 As 2 O 14 [202], LiKZnO 2 [203], Li 6 ZnO 4 [204].…”

Section: Non-diffusive Structuresmentioning

confidence: 99%

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

Kahle

Marcolongo

Marzari

2020

Energy Environ. Sci.

122

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%

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

Kahle

Marcolongo

Marzari

2020

Energy Environ. Sci.

122

106

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Non-hydrothermal synthesis and structure determination of two new β-octamolybdate (VI) stabilized with dialkylammonium counterions

Sarr

Diop

Melin

et al. 2018

Journal of Molecular Structure

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K(MoO₂)₄O₃(AsO₄)

Jouini¹,

Zid²,

Driss³

2013

Acta Cryst E

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A new compound with a non-centrosymmetric structure, potassium tetrakis[dioxomolybdenum(IV)] arsenate trioxide, K(MoO2)4O3(AsO4), has been synthesized by a solid-state reaction. The [(MoO2)4O3(AsO4)]+ three-dimensional framework consists of single arsenate AsO4 tetrahedra, MoO6 octahedra, MoO5 bipyramids and bioctahedral units of edge-sharing Mo2O10 octahedra. The [Mo2O8]∞ octahedral chains running along the a-axis direction are connected through their corners to the AsO4 tetrahedra, MoO6 octahedra and MoO5 bipyramids, so as to form large tunnels propagating along the a axis in which the K+ cations are located. This structure is compared with compounds containing M 2O10 (M = Mo, V, Fe) dimers and with those containing M 2O8 (M = V) chains.

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Li₃Al(MoO₂)₂O₂(AsO₄)₂

Cited by 3 publications

References 20 publications

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

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

Non-hydrothermal synthesis and structure determination of two new β-octamolybdate (VI) stabilized with dialkylammonium counterions

K(MoO₂)₄O₃(AsO₄)

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