Robust powder auto-indexing using many peaks

Oishi-Tomiyasu, Ryoko

doi:10.1107/s1600576714000922

Cited by 57 publications

(34 citation statements)

References 21 publications

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“…21 The lattice constants of synthesized o-Mo 9 Se 11 are a = 11.993(4) Å, b = 13.099(4) Å, c = 11.056(3) Å, respectively. 27 The difference from the previous reported lattice parameter 21 is below 0.3%, indicating most of Ag-ions are successfully extracted as reported in the previous study. 21 As far as analyzed by EDX, the presence of Ag was not detected.…”

Section: Resultsmentioning

confidence: 60%

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo₉Se₁₁with Cluster Structure

Taniguchi

Yoshino

et al. 2014

J. Electrochem. Soc.

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The reversible electrochemical insertion/extraction of Mg 2+ and Li + into/from a crystalline has been found in orthorhombic Mo 9 Se 11 (o-Mo 9 Se 11 ), the crystal structure of which is composed of molybdenum cluster units. The insertion/extraction reversibility of bivalent ion, Mg 2+ , could be ascribed to improvement of slow diffusion in the host lattice through the delocalization effect of electrons induced by cluster structure as supposed in Chevrel phase. The characteristic of Li/Mg-ion half-cell with o-Mo 9 Se 11 cathode, such as discharge curve and theoretical capacity, are discussed based on the electronic structure. A part of discharge curve in the insertion process of Li + was likely ascribed to the psuedogap structure in the density of state for the electronic band. The reversible capacity of o-Mg x Mo 9 Se 11 was below 40% of the theoretical capacity deduced from the molecular orbital model, whereas over 80% of that was observed in o-Li x Mo 9 Se 11 . The smaller reversible capacity for Mg 2+ could be ascribed to the Coulomb repulsion between bivalent Mg-ions confined in the one-dimensional channel of o-Mo 9 Se 11 , which highly prevents ion-insertion for bivalent Mg-ions compared with that for monovalent Li-ions. We suggest that both delocalized electronic structure and high dimensional ion-channel are necessary to realize reversible cathodes of Mg-ion battery with high capacity. Reversible electrochemical insertion/extraction of cations into/from materials is an important phenomenon from the view point of today's science and technology. In particular, reversible insertion/extraction of Li-ion is applied to secondary battery systems (Li-ion batteries) and has enabled realization of widely used portable devices such as cellular phones and lap-top computers.1-4 In recent years, an effort for developing new energy storage systems, which use ion-insertion mechanism, is being invested also in nonlithium-ion battery systems, such as sodium-ion, 5,6 potassium-ion 7,8 and multivalent-ion batteries. 9-16 Among them, Mg-ion battery is one of the fascinating battery systems due to its possible low cost and safety, which could be realized by rich resource and moderate reactivity of magnesium. [9][10][11][12] However, in most materials, the strong electrostatic interaction between introduced Mg 2+ and host lattice, which is due to bivalence of Mg 2+ , induces the slow solid state diffusion of Mg-ions within the crystal lattice and hampers reversible electrochemical insertion/extraction of Mg 2+ . 9,11,12 At present, the only family of insertion systems, into/from which reversible insertion/extraction of Mg-ions has been rigorously established, is Chevrel phases, Mo 6 X 8 (X = S, Se). These systems have demonstrated reversible insertion/extraction of Mg-ions over 1000 cycles and the capacity over 70 mAh/g, which is higher than those of other transition metal sulphides, as a cathode of Mg-ion battery at ambient temperature. 17,18 The successful performance of Chevrel phases as Mg-insertion materials is suggested...

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Section: Resultsmentioning

confidence: 60%

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo₉Se₁₁with Cluster Structure

Taniguchi

Yoshino

et al. 2014

J. Electrochem. Soc.

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“…Results for 25 real powder diffraction patterns are explained below [for more detailed information on powder diffraction patterns, see Table 2 of Oishi-Tomiyasu (2014)]. In order to obtain the following results, the relative error tolerance " in x2.2 was always set as 0.03.…”

Section: Application To Powder Indexing Solutionsmentioning

confidence: 99%

“…It is also valuable for software such as Conograph that can obtain all the lattices that cause GA along with the correct lattice (Oishi-Tomiyasu, 2014), because using the algorithm is much less time consuming than determining which pairs of powder indexing solutions have a similar set of d spacings. The algorithm is clearly useful for software that cannot obtain all the possible unit cells because of algorithmic restrictions.…”

Section: Introductionmentioning

confidence: 99%

“…The algorithm is clearly useful for software that cannot obtain all the possible unit cells because of algorithmic restrictions. It is also valuable for software such as Conograph that can obtain all the lattices that cause GA along with the correct lattice (Oishi-Tomiyasu, 2014), because using the algorithm is much less time consuming than determining which pairs of powder indexing solutions have a similar set of d spacings.…”

Section: Introductionmentioning

confidence: 99%

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Method to generate all the geometrical ambiguities of powder indexing solutions

Oishi-Tomiyasu

2014

J Appl Cryst

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A new algorithm is reported that returns all the lattices with the same set of d spacings as that of a given lattice. The algorithm is useful for quickly checking lattice parameters obtained for a considered powder diffraction pattern and assessing the reliability of the results of powder indexing. The proposed algorithm was implemented as a new function in the powder indexing software Conograph (http://sourceforge.jp/projects/conograph/; http://research.kek.jp/people/rtomi/ConographGUI/web_page.html). Examples of real cases are reported to explain how the algorithm can be used.

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“…Two-dimensional image-plate data were integrated with DIOPTAS to yield intensity vs. 2θ plots [23]. Diffraction patterns were indexed with CONOGRAPH, Le Bail refinement was carried out in Jana2006 [24][25][26].…”

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confidence: 99%

Praseodymium polyhydrides synthesized at high temperatures and pressures

et al. 2019

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Rare earth element polyhydrides have been predicted to exhibit high-Tc superconductivity at extreme compressions. Through a series of in-situ high-pressure high-temperature x-ray powder diffraction experiments combined with density functional theory (DFT) calculations, we report the emergence of polyhydride species in the praseodymium-hydrogen system. We initially observe the formation of PrH3, which continuously increases in hydrogen content on compression towards PrH4. Laser heating PrH4 in a hydrogen medium at pressures of 85 GPa leads to the synthesis of both PrH9 and PrH7. Both structures are characterized by hexagonal arrays of praseodymium atoms surrounded by hydrogen clathrate cages.

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Robust powder auto-indexing using many peaks

Cited by 57 publications

References 21 publications

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo₉Se₁₁with Cluster Structure

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo₉Se₁₁with Cluster Structure

Method to generate all the geometrical ambiguities of powder indexing solutions

Praseodymium polyhydrides synthesized at high temperatures and pressures

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Robust powder auto-indexing using many peaks

Cited by 57 publications

References 21 publications

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo9Se11with Cluster Structure

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo9Se11with Cluster Structure

Method to generate all the geometrical ambiguities of powder indexing solutions

Praseodymium polyhydrides synthesized at high temperatures and pressures

Contact Info

Product

Resources

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Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo₉Se₁₁with Cluster Structure

Reversible Electrochemical Insertion/Extraction of Mg and Li Ions for Orthorhombic Mo₉Se₁₁with Cluster Structure