A new increasing delocalization of M=3d-elements (Ti, Fe, Co) in the channels network of the ternary MyMo6Se8 Chevrel phases

Mançour-Billah, A.; Chevrel, R.

doi:10.1016/s0022-4596(02)00086-5

Cited by 20 publications

(33 citation statements)

References 12 publications

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“…6 and Table 3). That position and its environment are like the ones already published in the pure CrMo 6 Se 8 triclinic selenide [2]. The second position of the M (1) transition metal ion is a 6f-position in cavity 1 equivalent to the position of the copper or lithium ions in cavity 1.…”

Section: Single Crystalssupporting

confidence: 76%

“…material with Cr 1 Mo 6 S 2 Se 6 and Mn 1 Mo 6 S 5 Se 3 nominal composition in a graphite resistor furnace as described previously [2]. The pure MnMo 6 Se 8 selenide is obtained at a congruent melting point (1700 • C) and the pure CrMo 6 Se 8 selenide is at a non-congruent melting point (about 1710 • C).…”

Section: Single Crystalsmentioning

confidence: 99%

“…The ternary M y Mo 6 Se 8 molybdenum selenides with M a transition element (Cr, Ti, Fe, Co, and Ni) and sulfo-selenides (S,Se) 8 with nickel ion have recently been investigated [1][2][3].They present new occupancies of the transition metal ions in the cavities of the tridimensional channels of the crystalline structure and form a new original family of Chevrel phases, as derivatives of the well-known Chevrel phases.…”

Section: Introductionmentioning

confidence: 99%

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The transition element sulfo-selenide Chevrel phases: A new way to stabilize the Mo6(S,Se)8 framework

Mançour-Billah¹,

Chevrel²

2004

Journal of Alloys and Compounds

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Section: Single Crystalssupporting

confidence: 76%

Section: Single Crystalsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The transition element sulfo-selenide Chevrel phases: A new way to stabilize the Mo6(S,Se)8 framework

Mançour-Billah¹,

Chevrel²

2004

Journal of Alloys and Compounds

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“…2,31 While site 2 is commonly occupied for y > 1, 32 occupation of site 2 at y = 1 has only been observed for the Mo 6 Se 8 CPs intercalated with 3d TMs (Ti, Cr, Mn, Fe, Co, Ni). 33,34 However, our calculations predict that site 2 preference at y = 1 occurs among the CP sulfides with 4d and 5d TM intercalants (Figure 3a). Furthermore, a wealth of additional compounds exist with this site preference when X = Se or Te (Figure 3b and c).…”

Section: ■ Results and Discussionmentioning

confidence: 77%

“…Sixty-seven of the CPs in our data set (Table S4) have been synthesized previously with a range of synthesis techniques. ,− ,,,− These techniques can be classified as three general approaches, each used in a different temperature range: (a) direct high-temperature ( T > 1000 C) synthesis from stoichiometric mixtures of the constituent elements and/or non-CP binaries (e.g., MoX 2 ); (b) medium-temperature ( T ≈ 500 C) intercalation (MTI) of elemental M into Mo 6 X 8 ; or (c) room-temperature intercalation of the dissolved cation M into Mo 6 X 8 . The large temperature differences between these different techniques indicate a wide range of stabilities of observed CPs.…”

Section: Resultsmentioning

confidence: 99%

Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides

et al. 2021

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The Chevrel phase (CP) is a class of molybdenum chalcogenides that exhibit compelling properties for next-generation battery materials, electrocatalysts, and other energy applications. Despite their promise, CPs are underexplored, with only ∼100 compounds synthesized to date due to the challenge of identifying synthesizable phases. We present an interpretable machine-learned descriptor (H δ) that rapidly and accurately estimates decomposition enthalpy (ΔH d) to assess CP stability. To develop H δ, we first used density functional theory to compute ΔH d for 438 CP compositions. We then generated >560 000 descriptors with the new machine learning method SIFT, which provides an easy-to-use approach for developing accurate and interpretable chemical models. From a set of >200 000 compositions, we identified 48 501 CPs that H δ predicts are synthesizable based on the criterion that ΔH d < 65 meV/atom, which was obtained as a statistical boundary from 67 experimentally synthesized CPs. The set of candidate CPs includes 2307 CP tellurides, an underexplored CP subset with a predicted preference for channel site occupation by cation intercalants that is rare among CPs. We successfully synthesized five of five novel CP tellurides attempted from this set and confirmed their preference for channel site occupation. Our joint computational and experimental approach for developing and validating screening tools that enable the rapid identification of synthesizable materials within a sparse class is likely transferable to other materials families to accelerate their discovery.

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A Self‐Charging Aluminum Battery Enabled by Spontaneous Disproportionation Reaction

Liu,

Lv,

Liu

et al. 2023

Adv Funct Materials

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Herein, a self‐charging mechanism of rechargeable aluminum (Al) batteries with Chevrel phase molybdenum sulfide (Mo6S8) cathode is reported. The results unambiguously reveal that the self‐charging is a spontaneous disproportionation of Al intercalated Mo6S8 originated from the dynamic shift of Al between occupied sites during Al intercalating and resting. The theoretical study indicates that the fully Al intercalated Mo6S8 in the format of Al4/3Mo6S8 is kinetically accessible driven by electrochemical overpotential but thermodynamically unstable due to the repulsion between Al3+ cations. This mechanism is a true self‐charging with no input of any form of energy, thus distinctly superior to the previously reported self‐charging mechanisms. Based on this discovery, a semi‐flow AlMo6S8 battery is designed and demonstrated with long‐lasting discharge capability and high capacity.

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A new increasing delocalization of M=3d-elements (Ti, Fe, Co) in the channels network of the ternary MyMo6Se8 Chevrel phases

Cited by 20 publications

References 12 publications

The transition element sulfo-selenide Chevrel phases: A new way to stabilize the Mo6(S,Se)8 framework

The transition element sulfo-selenide Chevrel phases: A new way to stabilize the Mo6(S,Se)8 framework

Machine Learning Guided Synthesis of Multinary Chevrel Phase Chalcogenides

A Self‐Charging Aluminum Battery Enabled by Spontaneous Disproportionation Reaction

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