Structure and bonding in Li2MoO3 and Li2−xMoO3 (0 ≤ x ≤ 1.7)

James, Alison; Goodenough, John B

doi:10.1016/0022-4596(88)90194-6

Cited by 89 publications

(86 citation statements)

References 18 publications

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“…Common space groups assigned to honeycomb-structure compounds Li 2 MO 3 (M = Mo, Mn, Rh, Ir, Ru, Pt, and Sn) are C 2/ m , C 2/ c , and R m 4,7–9,11,17,25–32 . Supplemental Figure S1 represents Li 2 MO 3 C 2/ m , C 2/ c , and R m unit cells illustrated down the b-axis (top) and corresponding portion of the Li-M layer representing a (bottom) with lithium and metal occupying their ideal Wyckoff positions 4,11,17,28,29,32 .…”

Section: Resultsmentioning

confidence: 99%

Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3

Wallace

LaBarre

et al. 2018

Sci Rep

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Compounds with honeycomb structures occupied by strong spin orbit coupled (SOC) moments are considered to be candidate Kitaev quantum spin liquids. Here we present the first example of Os on a honeycomb structure, Li2.15(3)Os0.85(3)O3 (C2/c, a = 5.09 Å, b = 8.81 Å, c = 9.83 Å, β = 99.3°). Neutron diffraction shows large site disorder in the honeycomb layer and X-ray absorption spectroscopy indicates a valence state of Os (4.7 ± 0.2), consistent with the nominal concentration. We observe a transport band gap of Δ = 243 ± 23 meV, a large van Vleck susceptibility, and an effective moment of 0.85 μB, much lower than expected from 70% Os(+5). No evidence of long range order is found above 0.10 K but a spin glass-like peak in ac-susceptibility is observed at 0.5 K. The specific heat displays an impurity spin contribution in addition to a power law ∝T(0.63±0.06). Applied density functional theory (DFT) leads to a reduced moment, suggesting incipient itineracy of the valence electrons, and finding evidence that Li over stoichiometry leads to Os(4+)−Os(5+) mixed valence. This local picture is discussed in light of the site disorder and a possible underlying quantum spin liquid state.

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Section: Resultsmentioning

confidence: 99%

Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3

Wallace

LaBarre

et al. 2018

Sci Rep

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“…Li 2 MoO 3 with a disordered a-NaFeO 2 structure has been reported in the literature 17,18 . It has a similar layered structure as Li 2 Supplementary Fig.…”

Section: Resultsmentioning

confidence: 99%

Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries

et al. 2014

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For LiMO 2 (M ¼ Co, Ni, Mn) cathode materials, lattice parameters, a(b), contract during charge. Here we report such changes in opposite directions for lithium molybdenum trioxide (Li 2 MoO 3 ). A 'unit cell breathing' mechanism is proposed based on crystal and electronic structural changes of transition metal oxides during charge-discharge. Metal-metal bonding is used to explain such 'abnormal' behaviour and a generalized hypothesis is developed. The expansion of the metal-metal bond becomes the controlling factor for a(b) evolution during charge, in contrast to the shrinking metal-oxygen bond as controlling factor in 'normal' materials. The cation mixing caused by migration of molybdenum ions at higher oxidation state provides the benefits of reducing the c expansion range in the early stage of charging and suppressing the structure collapse at high voltage charge. These results may open a new strategy for designing layered cathode materials for high energy density lithium-ion batteries.

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“…1.5, porous surface films of low electronic and solid-state Li + -ionic conductivity are formed [3]. James and Goodenough [4] determined the structure of Li 2 MoO 3 to be α-NaFeO 2 -related structure. The diffraction patterns of Li 2 MoO 3 closely resemble those of LiCoO 2 and LiNiO 2 [5], both of which have the layered α-NaFeO 2 structure.…”

Section: Introductionmentioning

confidence: 99%

Two-phase reaction mechanism during chemical lithium insertion into α-MoO3

Hashem

Askar

Winter

et al. 2007

Ionics

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The phase transition during chemical lithium insertion into α-MoO 3 was investigated by chemical analysis, X-ray diffraction (XRD) and electrochemical characterisation. The samples have been prepared by reaction of various amounts of water-free lithium iodide with fine-particulate orthorhombic molybdenum trioxide in n-hexane (non-aqueous media), which yielded materials with different Li/Mo ratio. XRD investigations of these materials proved that the crystal structure of the layered α-MoO 3 has been changed after the chemical lithiation. The phase transition ranged from 0.25

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Structure and bonding in Li2MoO3 and Li2−xMoO3 (0 ≤ x ≤ 1.7)

Cited by 89 publications

References 18 publications

Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3

Local Moment Instability of Os in Honeycomb Li2.15Os0.85O3

Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries

Two-phase reaction mechanism during chemical lithium insertion into α-MoO3

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