New oxygen-deficient cationic-ordered perovskites containing turquoise-coloring Mn 5+ O 4 tetrahedral layers

Han, Yifeng; Ye, Xuanhong; Zhu, Hong; Li, Yuexiang; Kuang, Xiaojun

doi:10.1016/j.jssc.2016.12.020

Cited by 11 publications

(17 citation statements)

References 27 publications

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“…While tetrahedrally coordinated P 5+ configurations are widely present, compounds containing Mn 5+ cations in a tetrahedral oxygen environment appear unusual, but such an environment is present as well, e.g. in the stable chromophoric materials Ba 3 Mn 2 O 8 [40,41] and Ba 6 Na 2 (Nb,Ta)Mn 2 O 17 [42].…”

Section: B Choice Of Compoundsmentioning

confidence: 99%

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Mutter

Urban

Elsässer

2019

Journal of Applied Physics

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Compounds crystallizing in the structure of NaZr 2 (PO 4 ) 3 (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18 NZP compounds, namely LiX 2 (LO 4 ) 3 with X = Ti, V, Fe, Zr, Nb, Ru, Hf, Ta, Os, and L = P, Mn is performed with respect to their activation energies for vacancy-mediated Li migration. It is shown how the different ionic radii of the cationic substitutions influence structural characteristics such as the octahedron volumes around Li ions on the initial and transition state sites, which affect the activation energies ("composition-structure-property" relationships). The prevalent assumption that structural bottlenecks formed by triangularly arranged oxygen atoms at a certain location along the migration path determine the energy barriers for Li migration is not supported by the DFT results. Instead, the ionic neighborhood of the migrating ion in the initial and in the transition state needs to be taken into account to relate the structure to the activation energies. This conclusion applies to Na containing NZP compounds as well. 1 arXiv:1901.09759v1 [cond-mat.mtrl-sci] 28 Jan 2019 I. INTRODUCTION A major challenge in the development of future portable energy storage devices with the potential to outreach today's battery technology in terms of capacity, energy density, charge rate, cyclability, and safety, is the identification of new materials for the use as anodes, cathodes, or electrolytes with improved properties such as ionic conductivity or thermal, chemical, electrochemical, and mechanical stability [1]. A popular approach in the search for new materials taking advantage of today's available computational resources is the virtual screening and characterization of hundreds of compounds which are systematically generated by substituting elements at specific lattice sites of a material class, with the goal of identifying compositions leading to improved battery-relevant properties [2, 3]. Apart from eventually predicting promising new materials, the data produced by such a combinatorial high-throughput screening (HTS) can be used to detect relationships between the composition, structure, and property of interest, which help to understand the underlying mechanisms better, and therefore may open up promising directions for optimization [4, 5].Present state-of-the-art battery technology could be improved significantly by replacing the liquid electrolyte by a highly ion-conducting and electrochemically stable solid-state electrolyte (SSE). Batteries consisting of SSEs could be stacked more densely, and safety concerns such as temperature stability, flammability and leakage of toxic liquids would be overcome [6,7]. However, currently known SSE materials don't yet reach the ionic conductivity of liquid electrolytes, and therefore they lead to lower power densities and slower charge/discharge rates [8]. Fast and reversible migration of the charge carrying ions is not only relevant fo...

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Section: B Choice Of Compoundsmentioning

confidence: 99%

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Mutter

Urban

Elsässer

2019

Journal of Applied Physics

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“…In recent years, there has been a growing interest in pentavalent manganese due to the nature of this tetrahedrally coordinated d 2 -system. Several studies of manganese(V) compounds focus on the intense color, which is present even with tiny amounts of doping, and thus the application as pigments.…”

Section: Introductionmentioning

confidence: 99%

“…Several studies of manganese(V) compounds focus on the intense color, which is present even with tiny amounts of doping, and thus the application as pigments. [1,2] Other work groups investigate the magnetic properties of oxomanganates(V), which show for instance spin glass transitions or dispersive magnetic excitations. [3,4] Also the application as laser was evaluated due to near infrared emission.…”

Section: Introductionmentioning

confidence: 99%

“…Early complex manganese(V) oxides were prepared by Lux from a concentrated sodium hydroxide solution. [6] The known oxidic manganese(V) compounds primarily comprise perovskites, [2,7] apatites, [8][9][10] some doped oxides, [1,11] and several oxomanganates(V) with elements of the first two groups of the periodic Table. [12][13][14][15][16][17] Most of the reported manganese(V) oxides were synthesized by solid-state reaction.…”

Section: Introductionmentioning

confidence: 99%

“…[12][13][14][15][16][17] Most of the reported manganese(V) oxides were synthesized by solid-state reaction. [1][2][3][4][7][8][9][12][13][14][15][16] Recently, zur Loye et al presented the oxomanganates(V) compounds A 5 [MnO 4 ] 3 OH (A = Sr, Ba) [10] and KBaMnO 4 , [17] which they obtained via the hydroflux method.…”

Section: Introductionmentioning

confidence: 99%

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Hydroflux Synthesis and Characterization of the Non‐Centrosymmetric Oxomanganate(V) KSrMnO₄

Albrecht

Doert

Ruck

2020

Zeitschrift anorg allge chemie

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Bluish‐green crystals of the oxomanganate(V) KSrMnO4 were synthesized under hydroflux conditions with KOH at about 200 °C starting from KMnO4 and Sr(NO3)2. The product formation depends on the hydroxide concentration and the strontium‐manganese ratio of the starting materials. By changing these parameters, also other reaction products, such as α‐SrMnO3 and Sr5[MnO4]3OH, are obtained. KSrMnO4 crystallizes in the non‐centrosymmetric orthorhombic space group P212121 with a = 743.26(7) pm, b = 575.72(6) pm and c = 987.2(1) pm. The crystal structure consists of isolated [MnO4]3– tetrahedra surrounded by Sr2+ and K+ cations. The group‐subgroup relation to KBaMnO4 and to the aristotype α‐K2SO4 are discussed. UV/Vis spectra and magnetic data agree with the oxidation state +V of manganese. KSrMnO4 is paramagnetic, but orders as an antiferromagnet below 4.6(1) K. Thermal analysis of KSrMnO4 revealed the decomposition at about 950 °C to α‐SrMnO3.

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Synthesis, some Physicochemical and Biomedical Properties of colored Apatite‐Structured Compounds with Mn⁵⁺ and Cr⁵⁺

Vasileva,

Kazakovtsev,

Guseinov

et al. 2024

ChemistrySelect

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Development of new non‐toxic pigments of a wide range of applications (from coloring of bone cements to aesthetic cosmetology, including tattooing) of blue and green shades is an urgent task. In the present work, colored compounds with apatite structure were synthesized by solid‐phase method. The obtained products were crystallized in hexagonal syngony of P63/m space group. The alloying elements – chromophores Mn5+ and Cr5+ in tetrahedrally coordinated positions – were responsible for sky‐blue and turquoise colors of the compounds, respectively. The conducted complex study (crystal structure, IR spectroscopy, color measurements, diffuse reflectance spectroscopy, electron paramagnetic resonance, cytotoxicity, surface morphology) of the colored compounds opens new opportunities for the development of alternative pigments of similar color range and expansion of the field of application of pigments based on compounds of apatite structural type. The results of in vitro study of cytotoxicity demonstrated the potential suitability of sky‐blue color compound (Mn‐containing apatite) for further creation of cold pigments on its basis for tattoo ink and bone cement coloring.

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New oxygen-deficient cationic-ordered perovskites containing turquoise-coloring Mn 5+ O 4 tetrahedral layers

Cited by 11 publications

References 27 publications

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Hydroflux Synthesis and Characterization of the Non‐Centrosymmetric Oxomanganate(V) KSrMnO₄

Synthesis, some Physicochemical and Biomedical Properties of colored Apatite‐Structured Compounds with Mn⁵⁺ and Cr⁵⁺

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New oxygen-deficient cationic-ordered perovskites containing turquoise-coloring Mn 5+ O 4 tetrahedral layers

Cited by 11 publications

References 27 publications

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Computational analysis of composition-structure-property-relationships in NZP-type materials for Li-ion batteries

Hydroflux Synthesis and Characterization of the Non‐Centrosymmetric Oxomanganate(V) KSrMnO4

Synthesis, some Physicochemical and Biomedical Properties of colored Apatite‐Structured Compounds with Mn5+ and Cr5+

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Hydroflux Synthesis and Characterization of the Non‐Centrosymmetric Oxomanganate(V) KSrMnO₄

Synthesis, some Physicochemical and Biomedical Properties of colored Apatite‐Structured Compounds with Mn⁵⁺ and Cr⁵⁺