Trigonal polymorph of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">Li</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>Mn</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>

Xia, Bingying; Cheng, Jianli; Arengo, M.; Rajput, Nav Nidhi; Janssen, Y.; Neilson, James R.; Persson, Kristin A.; Simonson, J. W.

doi:10.1103/physrevmaterials.4.085401

Cited by 3 publications

(3 citation statements)

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“…The trigonal P3 1 12 space group has been experimentally observed for only two honeycomb-ordered oxides: Li 5 ReO 6 and Li 2 MnO 3 . 69 Every other honeycomb-ordered oxide has been characterized in either the C2/c or C2/m space group. This empirical observation indicates that monoclinic shearing is inherent to the honeycomb-ordered oxide materials.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…If the monoclinic distorted phase is derived from the parent trigonal phase with complete cation ordering, shearing breaks the 3-fold axis but does not imply a loss of cation ordering. The trigonal P 3 1 12 space group has been experimentally observed for only two honeycomb-ordered oxides: Li 5 ReO 6 and Li 2 MnO 3 . Every other honeycomb-ordered oxide has been characterized in either the C 2/ c or C 2/ m space group.…”

Section: Resultsmentioning

confidence: 99%

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In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na₂LnO₃ (Ln = Ce, Pr, and Tb)

2021

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The detailed structural characterization of "213" honeycomb systems is a key concern in a wide range of fundamental areas, such as frustrated magnetism, and technical applications, such as cathode materials, catalysts, and thermoelectric materials. Na 2 LnO 3 (Ln = Ce, Pr, and Tb) are an intriguing series of "213" honeycomb systems because they host tetravalent lanthanides. "213" honeycomb materials have been reported to adopt either a cation-disordered R3̅ m subcell, a cationordered trigonal (P3 1 12), or monoclinic (C2/c or C2/m) supercell. On the basis of analysis of the average (synchrotron diffraction) and local [pair distribution function (PDF) and solid-state NMR] structure probes, cation ordering in the honeycomb layer of Na 2 LnO 3 materials has been confirmed. Through rationalization of the 23 Na chemical shifts and quadrupolar coupling constants, the local environment of Na atoms was probed with no observed evidence of cation disorder. Through these studies, it is shown that the Na 2 LnO 3 materials adopt a C2/c supercell derived from symmetry-breaking displacements of intralayered Na atoms from the ideal crystallographic position (in C2/m). The Na displacement is validated using distortion index parameters from diffraction data and atomic displacement parameters from PDF data. The C2/c supercell is faulted, as evidenced by the increased breadth of the superstructure diffraction peaks. DIFFaX simulations and structural considerations with a two-phase approach were employed to derive a suitable faulting model.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na₂LnO₃ (Ln = Ce, Pr, and Tb)

2021

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“…The adsorption of the molecules of interest (namely, H 2 S, SO 2 and NO) on the surface was accurately described by considering the van der Waals interaction, which was incorporated into the calculations using the DFT-D3 method. 38 For the electronic properties' calculation, we included the 3.9 eV value of U-J correction added via the Dudarev functional 39,40 in combination with the PBE (Perdew-Burke-Ernzerhof) exchange-correlation functional. To eliminate the influence of imaginary surface interactions, a vacuum region of 15 Å was established.…”

Section: Computational Detailsmentioning

confidence: 99%

Probing room-temperature reactivity of H₂S, SO₂, and NO on the Li₂MnO₃ crystal surface by experimental and first-principles studies

Rajput,

Hernández-Fontes,

Gupta

et al. 2023

New J. Chem.

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Operating-temperature Dependence of the Average and Electronic Structures of 0.4Li2MnO3–0.6Li(Mn1/3Ni1/3Co1/3)O2

IDEMOTO,

KOITABASHI,

ISHIBASHI

et al. 2024

Electrochemistry

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Trigonal polymorph of Li2MnO3

Cited by 3 publications

References 53 publications

In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na₂LnO₃ (Ln = Ce, Pr, and Tb)

In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na₂LnO₃ (Ln = Ce, Pr, and Tb)

Probing room-temperature reactivity of H₂S, SO₂, and NO on the Li₂MnO₃ crystal surface by experimental and first-principles studies

Operating-temperature Dependence of the Average and Electronic Structures of 0.4Li<sub>2</sub>MnO<sub>3</sub>–0.6Li(Mn<sub>1/3</sub>Ni<sub>1/3</sub>Co<sub>1/3</sub>)O<sub>2</sub>

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Trigonal polymorph of Li2MnO3

Cited by 3 publications

References 53 publications

In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na2LnO3 (Ln = Ce, Pr, and Tb)

In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na2LnO3 (Ln = Ce, Pr, and Tb)

Probing room-temperature reactivity of H2S, SO2, and NO on the Li2MnO3 crystal surface by experimental and first-principles studies

Operating-temperature Dependence of the Average and Electronic Structures of 0.4Li<sub>2</sub>MnO<sub>3</sub>–0.6Li(Mn<sub>1/3</sub>Ni<sub>1/3</sub>Co<sub>1/3</sub>)O<sub>2</sub>

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In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na₂LnO₃ (Ln = Ce, Pr, and Tb)

In-Plane Cation Ordering and Sodium Displacements in Layered Honeycomb Oxides with Tetravalent Lanthanides: Na₂LnO₃ (Ln = Ce, Pr, and Tb)

Probing room-temperature reactivity of H₂S, SO₂, and NO on the Li₂MnO₃ crystal surface by experimental and first-principles studies