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1.
Small ; : e2402204, 2024 May 22.
Artículo en Inglés | MEDLINE | ID: mdl-38778727

RESUMEN

Potassium-ion batteries (KIBs) can offer high energy density, cyclability, and operational safety while being economical due to the natural abundance of potassium. Utilizing graphite as an anode, suitable cathodes can realize full cells. Searching for potential cathodes, this work introduces P3-type K0.5Ni1/3Mn2/3O2 layered oxide as a potential candidate synthesized by a simple solid-state method. The material works as a 3.2 V cathode combining Ni redox at high voltage and Mn redox at low voltage and exhibits highly reversible K+ ion (de)insertion at ambient and elevated (40-50 °C) temperatures. First-principles calculations suggest the ground state in-plane Mn-Ni ordering in the MO2 sheets is strongly correlated to the K-content in the framework, leading to an interwoven and alternative row ordering of Ni-Mn in K0.5Ni1/3Mn2/3O2. Postmortem and electrochemical titration reveal the occurrence of a solid solution mechanism during K+ (de)insertion. The findings suggest that the Ni addition can effectively tune the electronic and structural properties of the cathode, leading to improved electrochemical performance. This work provides new insights in the quest to develop potential low-cost Co-free KIB cathodes for practical applications in stationary energy storage.

2.
Inorg Chem ; 63(16): 7137-7145, 2024 Apr 22.
Artículo en Inglés | MEDLINE | ID: mdl-38588508

RESUMEN

Potassium-ion batteries are widely being pursued as potential candidates for stationary (grid) storage, where energy dense K+ insertion cathodes are central to economic and energy efficient operation. To develop robust K-based cathodes, it is key to correlate their underlying electronic states to the final electrochemical performance. Here, we report the synthesis and structure-electrochemical property correlation in P3-type K0.5Mn1-xCoxO2 binary layered oxide cathodes. Spectroscopic analyses revealed a random distribution of Mn and Co in transition metal layers in the oxygen anion framework. In this solid-solution family, Co substitution improved the electronic conductivity and structural stability of P3 phases by minimizing local lattice distortion. Co substitution led to a systematic shift of the Co4+/Co3+ and Mn4+/Mn3+ redox potentials. Galvanostatic cycling showed that the Co substitution reduced the initial capacity while improving the cycling stability. The role of Co on final electrochemical properties of P3-layered oxides has been elucidated as a design tool to develop practical potassium-ion batteries.

3.
Inorg Chem ; 62(37): 14971-14979, 2023 Sep 18.
Artículo en Inglés | MEDLINE | ID: mdl-37677129

RESUMEN

Given the increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry, and energy density. Here, we have investigated the P3-type K0.5TMO2 (where TM = Ti, V, Cr, Mn, Co, or Ni) systems using density functional theory calculations as potential positive intercalation electrodes (or cathodes) for KIBs. Specifically, we have identified ground-state configurations and calculated the average topotactic voltages, electronic structures, on-site magnetic moments, and thermodynamic stabilities of all P3-K0.5TMO2 compositions and their corresponding depotassiated P3-TMO2 frameworks. Additionally, we evaluated the dynamic stability and K-mobility in select P3 structures. We find that K adopts the honeycomb or zig-zag configuration within each K-layer of all P3 structures considered, irrespective of the transition-metal (TM). In terms of voltages, we find the Co- and Ti-based compositions to exhibit the highest (4.59 V vs. K) and lowest (2.24 V) voltages, respectively, with the TM contributing to the redox behavior upon K (de-)intercalation. We observe all P3-K0.5TMO2 to be (meta)stable and hence experimentally synthesizable according to our 0 K convex hull calculations, while all depotassiated P3-TMO2 configurations are unstable and may appear during electrochemical cycling. Also, we verified the stability of the prismatic coordination environment of K compared to octahedral coordination at the K0.5TMO2 compositions using Rouxel and cationic potential models. Finally, combining our voltage and stability calculations, we find P3-KxCoO2 to be the most promising cathode composition, while P3-KxNiO2 is worth exploring. We also find P3-KxMnO2 to be worth pursuing given its dynamic stability and facile migration of K+ at both potassiated and depotassiated compositions. Our work should contribute to the exploration of strategies and materials required to make practical KIBs.

4.
Inorg Chem ; 62(31): 12345-12355, 2023 Aug 07.
Artículo en Inglés | MEDLINE | ID: mdl-37477874

RESUMEN

Development of highly efficient, earth-abundant, and stable bifunctional electrocatalysts is pivotal for designing viable next-generation metal-air batteries. Cobalt-based phosphates provide a treasure house to design electrocatalysts, with a wide range of cation substitutions to further enhance their electrocatalytic activity. In particular, phosphates with distorted geometry show favorable binding efficiency toward water molecules with low overpotential. In the present work, zinc-substituted cobalt phosphate ZnCo2(PO4)2 was investigated. Its crystal structure was solved to a monoclinic framework built with CoO6 octahedra and distorted CoO5/ZnO5 trigonal bipyramid leading to efficient bifunctional electrocatalytic activity. It offers robust structural stability with onset potential values of 0.87 V (vs reversible hydrogen electrode (RHE)) and 1.50 V (vs RHE) for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) processes, respectively, comparable to the precious metal catalysts. The origin and stability of the bifunctional activity were probed by combining ex situ diffraction and electron microscopy corroborated by ab initio calculations. Overall, zinc-substituted cobalt phosphate [ZnCo2(PO4)2] forms a potential bifunctional electrocatalyst with tunable local cobalt coordination that can be harnessed for metal-air batteries.

5.
Inorg Chem ; 61(9): 3959-3969, 2022 Mar 07.
Artículo en Inglés | MEDLINE | ID: mdl-35201758

RESUMEN

The rational design of novel cathode materials remains a key pursuit in the development of (post) Li-ion batteries. Considering the relative ionic and Stokes radii and open frameworks with large tunnels, Na-based compounds can act as versatile cathodes for monovalent Li-ion and post-Li-ion batteries. Here, tunnel-type sodium insertion material Na0.44MnO2 is demonstrated as an intercalation host for Li-ion and K-ion batteries. The rod-shaped Na0.44MnO2 was synthesized by a solution combustion method assuming an orthorhombic structure (space group Pbam), which led to Na0.11K0.27MnO2 (NKMO) and Na0.18Li0.51MnO2 (NLMO) cathodes for K-ion batteries and Li-ion batteries, respectively, via facile electrochemical ion exchange from Na0.44MnO2. These new compositions, NKMO and NLMO, exhibited capacities of ∼74 and 141 mAh g-1, respectively (at a rate of C/20), with excellent cycling stability. The underlying mechanistic aspects (structural changes and charge storage mechanism) in these cathode compositions were probed by combining ex situ structural, spectroscopy, and electrochemical tools. Tunnel-type Na0.44MnO2 forms a versatile cathode material for non-aqueous alkali-ion batteries.

6.
Phys Chem Chem Phys ; 24(37): 22756-22767, 2022 Sep 28.
Artículo en Inglés | MEDLINE | ID: mdl-36111680

RESUMEN

The search for an alternative high-voltage polyanionic cathode material for Li-ion batteries is vital to improve the energy densities beyond the state-of-the-art, where sulfate frameworks form an important class of high-voltage cathode materials due to the strong inductive effect of the S6+ ion. Here, we have investigated the mechanism of cationic and/or anionic redox in LixM(SO4)2 frameworks (M = Mn, Fe, Co, and Ni and 0 ≤ x ≤ 2) using density functional calculations. Specifically, we have used a combination of Hubbard U corrected strongly constrained and appropriately normed (SCAN+U) and generalized gradient approximation (GGA+U) functionals to explore the thermodynamic (polymorph stability), electrochemical (intercalation voltage), geometric (bond lengths), and electronic (band gaps, magnetic moments, charge populations, etc.) properties of the bisulfate frameworks considered. Importantly, we find that the anionic (cationic) redox process is dominant throughout delithiation in the Ni (Mn) bisulfate, as verified using our calculated projected density of states, bond lengths, and on-site magnetic moments. On the other hand, in Fe and Co bisulfates, cationic redox dominates the initial delithiation (1 ≤ x ≤ 2), while anionic redox dominates subsequent delithiation (0 ≤ x ≤ 2). In addition, evaluation of the crystal overlap Hamilton population reveals insignificant bonding between oxidized O atoms throughout the delithiation process in the Ni bisulfate, indicating robust battery performance that is resistant to irreversible oxygen evolution. Finally, we observe that both GGA+U and SCAN+U predictions are in qualitative agreement for the various properties predicted. Our work should open new avenues for exploring lattice oxygen redox in novel high voltage polyanionic cathodes, especially using the SCAN+U functional.

7.
Inorg Chem ; 60(16): 11974-11983, 2021 Aug 16.
Artículo en Inglés | MEDLINE | ID: mdl-34328325

RESUMEN

Bifunctional electrocatalysts are pre-eminent to achieve high capacity, cycling stability, and high Coulombic efficiency for rechargeable hybrid sodium-air batteries. The current work introduces metaphosphate (Na)KCo(PO3)3 nanostructures as noble metal-free bifunctional electrocatalysts suitable for the rechargeable aqueous sodium-air battery. Prepared by the scalable solution combustion method, the metaphosphate class of (Na)KCo(PO3)3 with spherical morphology exhibited robust oxygen reduction as well as evolution activity similar to the state-of-the-art catalysts. NaCo(PO3)3 metaphosphate, when employed as an air cathode in hybrid sodium-air batteries, delivered reasonably low overpotential along with excellent cycling stability with a round-trip energy efficiency of 78%. Cobalt metaphosphates thus form a new class of economical bifunctional catalysts to develop hybrid sodium-air batteries.

8.
Inorg Chem ; 60(20): 15128-15130, 2021 Oct 18.
Artículo en Inglés | MEDLINE | ID: mdl-34597035

RESUMEN

The crystal and magnetic structures and properties of the monoclinic form of the iron hydroxysulfate FeOHSO4 were investigated by magnetometry and neutron powder diffraction. The space group C2/c was confirmed, and the proton position was located close to that predicted by ab initio calculations. The collinear antiferromagnetic k(0,0,0) structure forming below the Néel temperature TN ∼ 125 K is described by the C2'/c' (No. 15.89) magnetic space group, with the moments along the b axis. Overall, FeOHSO4 is isostructural to FeSO4F in terms of both the crystal and magnetic structures.

9.
Phys Chem Chem Phys ; 23(34): 18283-18299, 2021 Sep 14.
Artículo en Inglés | MEDLINE | ID: mdl-34612373

RESUMEN

Rechargeable batteries based on Li-ion and post Li-ion chemistry have come a long way since their inception in the early 1980s. The last four decades have witnessed steady development and discovery of myriads of cathode materials taking into account their processing, economy, and performance along with ecological sustainability. Though oxides rule the battery sector with their high energy and power density, polyanionic insertion compounds work as gold mines for designing insertion compounds with rich structural diversity leading to tuneable redox potential coupled with high structural/chemical/thermal stability. The scope of polyanionic compounds can be taken a step further by combining two or more different types of polyanions to get suites of mixed polyanionic materials. While most cathodes are built with metal polyhedra constituted by oxygen (MOm|XOm, M = 3d metals, X = P, S, Si, B, W, etc., m = 3-6), in some cases, selected oxygen sites can form bonding with hydrogen to form OH/H2O ligands. It can lead to the family of hydroxy-based mixed-polyanionic cathode materials. The presence of hydroxy components can affect the crystal structure, local chemical bonding, and electronic, magnetic, diffusivity and electrochemical properties. Employing a mineralogical survey, the current review renders a sneak peek on various hydroxy-based polyanionic cathode materials for Li-ion and post Li-ion batteries. Their crystal structure, and electrochemical properties have been overviewed to outline future research focus and scope for real-life application.

10.
Inorg Chem ; 58(24): 16823-16830, 2019 Dec 16.
Artículo en Inglés | MEDLINE | ID: mdl-31799837

RESUMEN

Polymorphism and temperature-induced phase transitions of Na2CoP2O7 were studied by in situ neutron powder diffraction and complemented by ab initio calculations to reconcile previous reports of its three polymorphs. We show that the "blue" form prepared at 873 K exists at room temperature in the orthorhombic Pna21 (= P21cn) phase, which transforms via a first-order transition to the tetragonal form at the temperature close to room temperature (∼335 K). Just above the transition, the tetragonal form is likely incommensurately modulated with the modulation vanishing at ∼423 K. Above that temperature the phase remains in the unmodulated tetragonal state (P42/mnm) until melting at ∼900 K. Upon cooling after melting, Na2CoP2O7 crystallizes into the "rose" triclinic P1 form which persists while it cools to room temperature, apparently stabilized by the barrier of the reconstructive "rose"-"blue" transition. We also discuss the relationship between the tetragonal and orthorhombic structures, the driving forces of the orthorhombic distortion, and similarity to Na2ZnP2O7 and the melilite-type structural family.

11.
Angew Chem Int Ed Engl ; 58(25): 8330-8335, 2019 Jun 17.
Artículo en Inglés | MEDLINE | ID: mdl-30916371

RESUMEN

Sodium cobalt metaphosphate [NaCo(PO3 )3 ] has CoO octahedra (CoO6 ) and shows superior oxygen evolution reaction (OER) activity in alkaline solution, comparable with the state-of-the-art precious-metal RuO2 catalyst. OER catalysts of this metaphosphate are prepared by combustion (Cb) and solid-state (SS) methods. The combustion-assisted method offers a facile synthesis and one-step carbon composite formation. Unusually high catalytic activity was observed in NCoM-Cb-Ar and could be due to chemical coupling effects between NaCo(PO3 )3 and partially graphitized carbon. This novel electrocatalyst exhibits very small overpotential of 340 mV with high mass activity of 532 A g-1 . Good charge transfer abilities and chemical coupling between NaCo(PO3 )3 and amorphous carbon gives the OER activity in NCoM-Cb-Ar.

12.
Inorg Chem ; 57(11): 6324-6332, 2018 Jun 04.
Artículo en Inglés | MEDLINE | ID: mdl-29756451

RESUMEN

Cubic-framework sodium cobalt-based metaphosphate NaCo(PO3)3 was recently demonstrated to be an attractive Na+ cationic conductor. It can be potentially used in the next-generation rechargeable Na ion batteries. The crystal structure and electrical conductivity were studied and found to have a three-dimensional framework with interconnecting tunnels for Na+ migration ( J. Solid State Electrochem. , 2016 , 20 , 1241 ). This inspired us to study the electrochemical (de)intercalation behavior of Na+ in the NaCo(PO3)3 assuming a cubic Pa3̅ framework. Herein, synergizing experimental and computational tools, we present the first report on the electrochemical activity and Na+ diffusion pathway analysis of cubic NaCo(PO3)3 prepared via conventional solid-state route. The electrochemical analyses reveal NaCo(PO3)3 to be an active sodium insertion material with well-defined reversible Co3+/Co2+ redox activity centered at 3.3 V (vs Na/Na+). Involving a solid-solution redox mechanism, close to 0.7 Na+ per formula unit can be reversibly extracted. This experimental finding is augmented with bond valence site energy (BVSE) modeling to clarify Na+ migration in cubic NaCo(PO3)3. BVSE analyses suggest feasible Na+ migration with moderate energy barrier of 0.68 eV. Cubic NaCo(PO3)3 forms a 3.3 V sodium insertion material.

13.
Inorg Chem ; 56(10): 5918-5929, 2017 May 15.
Artículo en Inglés | MEDLINE | ID: mdl-28462996

RESUMEN

Sodium-ion batteries are widely pursued as an economic alternative to lithium-ion battery technology, where Fe- and Mn-based compounds are particularly attractive owing to their elemental abundance. Pursuing phosphate-based polyanionic chemistry, recently solid-state prepared NaFe(PO3)3 metaphosphate was unveiled as a novel potential sodium insertion material, although it was found to be electrochemically inactive. In the current work, employing energy-savvy solution combustion synthesis, NaFe2+(PO3)3 was produced from low-cost Fe3+ precursors. Owing to the formation of nanoscale carbon-coated product, electrochemical activity was enabled in NaFe(PO3)3 for the first time. In congruence with the first principles density functional theory (DFT) calculations, an Fe3+/Fe2+ redox activity centered at 2.8 V (vs Na/Na+) was observed. Further, the solid-solution metaphosphate family Na(Fe1-xMnx)(PO3)3 (x = 0-1) was prepared for the first time. Their structure and distribution of transition metals (TM = Fe/Mn) was analyzed with synchrotron diffraction, X-ray photoelectron spectroscopy, and Mössbauer spectroscopy. Synergizing experimental and computational tools, NaFe(PO3)3 metaphosphate is presented as an electrochemically active sodium insertion host material.

14.
Phys Chem Chem Phys ; 18(14): 9658-65, 2016 Apr 14.
Artículo en Inglés | MEDLINE | ID: mdl-26996444

RESUMEN

Sodium-ion-based batteries have evolved as excellent alternatives to their lithium-ion-based counterparts due to the abundance, uniform geographical distribution and low price of Na resources. In the pursuit of sodium chemistry, recently the alluaudite framework Na2M2(SO4)3 has been unveiled as a high-voltage sodium insertion system. In this context, the framework of density functional theory has been applied to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni). It is shown that full removal of sodium atoms from the Fe-based device is not a favorable process due to the 8% volume shrinkage. The imaginary frequencies obtained in the phonon dispersion also reflect this instability and the possible phase transition. This high volume change has not been observed in the cases of the Co- and Ni-based compounds. This is because the redox reaction assumes a different mechanism for each of the compounds investigated. For the polyanion with Fe, the removal of sodium ions induces a charge reorganization at the Fe centers. For the Mn case, the redox process induces a charge reorganization of the Mn centers with a small participation of the oxygen atoms. The Co and Ni compounds present a distinct trend with the redox reaction occurring with a strong participation of the oxygen sublattice, resulting in a very small volume change upon desodiation. Moreover, the average deintercalation potential for each of the compounds has been computed. The implications of our findings have been discussed both from the scientific perspective and in terms of technological aspects.

15.
Inorg Chem ; 53(2): 682-4, 2014 Jan 21.
Artículo en Inglés | MEDLINE | ID: mdl-24369723

RESUMEN

The magnetic structure and properties of sodium iron fluorophosphate Na2FePO4F (space group Pbcn), a cathode material for rechargeable batteries, were studied using magnetometry and neutron powder diffraction. The material, which can be described as a quasi-layered structure with zigzag Fe-octahedral chains, develops a long-range antiferromagnetic order below ∼3.4 K. The magnetic structure is rationalized as a super-exchange-driven ferromagnetic ordering of chains running along the a-axis, coupled antiferromagnetically by super-super-exchange via phosphate groups along the c-axis, with ordering along the b-axis likely due to the contribution of dipole-dipole interactions.

16.
ACS Appl Mater Interfaces ; 16(20): 25953-25965, 2024 May 22.
Artículo en Inglés | MEDLINE | ID: mdl-38716923

RESUMEN

Layered oxides constitute one of the most promising cathode materials classes for large-scale sodium-ion batteries because of their high specific capacity, scalable synthesis, and low cost. However, their practical use is limited by their low energy density, physicochemical instability, and poor cycling stability. Aiming to mitigate these shortcomings, in this work, we synthesized polycrystalline (PC) and single-crystal (SC) P2-type Na0.67-δMn0.67Ni0.33O2 (NMNO) cathode materials through a solid-state route and evaluated their physicochemical and electrochemical performance. The SC-NMNO cathode with a large mean primary particle size (D50) of 12.7 µm was found to exhibit high cycling stability leading to 47% higher capacity retention than PC-NMNO after 175 cycles at 1C rate in the potential window 4.2-1.5 V. This could be attributed to the effective mitigation of parasitic side reactions at the electrode-electrolyte interface and suppressed intergranular cracking induced by anisotropic volume changes. This is confirmed by the lower volume variation of SC-NMNO (ΔV ∼ 1.0%) compared to PC-NMNO (ΔV ∼ 1.4%) upon charging to 4.2 V. Additionally, the SC-NMNO cathode displayed slightly higher thermal stability compared to PC-NMNO. Both cathodes exhibited good chemical stability against air and water exposure, thus enabling material storage/handling in the ambient atmosphere as well as making them suitable for aqueous processing. In this regard, PC-NMNO was investigated with two low-cost aqueous binders, carboxymethyl cellulose, and sodium trimetaphosphate, which exhibited higher binding strength and displayed excellent electrochemical performance compared to PVDF, which could potentially lead to significant cost reduction in electrode manufacturing.

17.
ChemSusChem ; 17(8): e202301154, 2024 Apr 22.
Artículo en Inglés | MEDLINE | ID: mdl-38179813

RESUMEN

P2-type cobalt-free MnNi-based layered oxides are promising cathode materials for sodium-ion batteries (SIBs) due to their high reversible capacity and well chemical stability. However, the phase transformations during repeated (dis)charge steps lead to rapid capacity decay and deteriorated Na+ diffusion kinetics. Moreover, the electrode manufacturing based on polyvinylidene difluoride (PVDF) binder system has been reported with severely defluorination issue as well as the energy intensive and expensive process due to the use of toxic and volatile N-methyl-2-pyrrolidone (NMP) solvent. It calls for designing a sustainable, better performing, and cost-effective binder for positive electrode manufacturing. In this work, we investigated inorganic sodium metasilicate (SMS) as a viable binder in conjunction with P2-Na0.67Mn0.55Ni0.25Fe0.1Ti0.1O2 (NMNFT) cathode material for SIBs. The NMNFT-SMS electrode delivered a superior electrochemical performance compared to carboxy methylcellulose (CMC) and PVDF based electrodes with a reversible capacity of ~161 mAh/g and retaining ~83 % after 200 cycles. Lower cell impedance and faster Na+ diffusion was also observed in this binder system. Meanwhile, with the assistance of TEM technique, SMS is suggested to form a uniform and stable nanoscale layer over the cathode particle surface, protecting the particle from exfoliation/cracking due to electrolyte attack. It effectively maintained the electrode connectivity and suppressed early phase transitions during cycling as confirmed by operando XRD study. With these findings, SMS binder can be proposed as a powerful multifunctional binder to enable positive electrode manufacturing of SIBs and to overall reduce battery manufacturing costs.

18.
Inorg Chem ; 52(1): 395-401, 2013 Jan 07.
Artículo en Inglés | MEDLINE | ID: mdl-23244781

RESUMEN

The crystal and magnetic structure and properties of the Na(2)CoP(2)O(7) Na(+)-ion battery cathode material have been characterized by magnetic susceptibility, specific heat, and variable-temperature neutron powder diffraction measurements. Na(2)CoP(2)O(7) crystallizes in the orthorhombic space group Pna2(1) with a = 15.4061(3) Å, b = 10.28854(9) Å, and c = 7.70316(15) Å, having a layered structure with slabs of [CoP(2)O(7)](∞) separated by Na cations. The magnetic property measurements and neutron diffraction data analysis reveal that the material undergoes long-range ordering to a noncollinear antiferromagnetic G-type structure below T(N) ≈ 6.5 K. The magnetic structure is rationalized as a result of supersuperexchange between Co(2+) atoms linked by phosphate groups.

19.
Inorg Chem ; 52(6): 3334-41, 2013 Mar 18.
Artículo en Inglés | MEDLINE | ID: mdl-23445242

RESUMEN

With a combination of magnetic susceptibility measurements and low-temperature neutron diffraction analyses, the magnetic structure of Li2FeP2O7 cathode has been solved. This pyrophosphate Li2FeP2O7 compound stabilizes into a monoclinic framework (space group P2(1)/c), having a pseudolayered structure with the constituent Li/Fe sites distributed into MO6 and MO5 building units. The magnetic susceptibility follows a Curie-Weiss behavior above 50 K. Li2FeP2O7 shows a long-range antiferromagnetic ordering at T(N) = 9 K, as characterized by the appearance of distinct additional peaks in the neutron diffraction pattern below T(N). Its magnetic reflections can be indexed with a propagation vector k = (0,0,0). The magnetic moments inside the FeO6-FeO5 clusters are ferromagnetic, whereas these clusters are antiferromagnetic along the chains. The adjacent chains are in turn ferromagnetically arranged along the a-axis. The magnetic structure of Li2FeP2O7 cathode material is described focusing on their localized spin-spin exchange. The magnetic structure and properties have been generalized for Li2FeP2O7-Li2CoP2O7 binary solid solutions.

20.
Inorg Chem ; 52(15): 8685-93, 2013 Aug 05.
Artículo en Inglés | MEDLINE | ID: mdl-23844797

RESUMEN

The magnetic structure and properties of polycrystalline NaFePO4 polymorphs, maricite and triphylite, both derived from the olivine structure type, have been investigated using magnetic susceptibility, heat capacity, and low-temperature neutron powder diffraction. These NaFePO4 polymorphs assume orthorhombic frameworks (space group No. 62, Pnma), built from FeO6 octahedral and PO4 tetrahedral units having corner-sharing and edge-sharing arrangements. Both polymorphs demonstrate antiferromagnetic ordering below 13 K for maricite and 50 K for triphylite. The magnetic structure and properties are discussed considering super- and supersuperexchange interactions in comparison to those of triphylite-LiFePO4.

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