In Situ Visualization of Local Distortions in the High-Tc Molecule-Intercalated Lix(C5H5N)yFe2–zSe2 Superconductor

Berdiell, Izar Capel; Pesko, Edyta; Lator, Elijah; Deltsidis, Alexandros; Krztoń-Maziopa, Anna; Abeykoon, A. Milinda; Bozin, Emil S.; Lappas, Alexandros

doi:10.1021/acs.inorgchem.1c03610

Title: In Situ Visualization of Local Distortions in the High-T_c Molecule-Intercalated Li_x(C₅H₅N)_yFe_2–zSe₂ Superconductor

Abstract

A time-resolved synchrotron X-ray total scattering study sheds light on the evolution of the different structural length scales involved during the intercalation of the layered iron–selenide host by organic molecular donors, aiming at the formation of the expanded-lattice Li_x(C₅H₅N)_yFe_2–zSe₂ hybrid superconductor. The intercalates are found to crystallize in the tetragonal ThCr₂Si₂-type structure at the average level, however, with an enhanced interlayer iron–selenide spacing (d = 16.2 Å) that accommodates the heterocyclic molecular spacers. Quantitative atomic pair distribution function (PDF) analysis at variable times suggests distorted FeSe₄ tetrahedral local environments that appear swollen with respect to those in the parent β-FeSe. Simultaneously acquired in situ synchrotron X-ray powder diffraction data disclose that secondary phases (α-Fe and Li₂Se) grow significantly when a higher lithium concentration is used in the solvothermal reaction or when the solution is aged. These observations are in line with the strongly reducing character of the intercalation medium’s solvated electrons that mediate the defect chemistry of the expanded-lattice superconductor. In the latter, intralayer correlated local distortions indicate electron-donating aspects that reflect in somewhat enlarged Fe–Se bonds. Additionally, they also reveal a degree of relief of chemical pressure associated with a large distance between Fe and Se sheets (“taller” anionmore »« less

Authors:

Berdiell, Izar Capel ^[1]; Pesko, Edyta ^[2]; Lator, Elijah ^[1];

^[3]; Krztoń-Maziopa, Anna ^[2]; Abeykoon, A. Milinda ^[4]; Bozin, Emil S. ^[5];

^[1]

Foundation for Research and Technology−Hellas, Heraklion (Greece). Inst. of Electronic Structure and Laser
Warsaw Univ. of Technology (Poland)
Foundation for Research and Technology−Hellas, Heraklion (Greece). Inst. of Electronic Structure and Laser; Univ. of Crete, Heraklion (Greece)
Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)
Brookhaven National Lab. (BNL), Upton, NY (United States)

Publication Date:: Fri Feb 25 00:00:00 EST 2022

Research Org.:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Office of Naval Research (ONR)

OSTI Identifier:: 1846025

Report Number(s):: BNL-222780-2022-JAAM
Journal ID: ISSN 0020-1669; TRN: US2302505

Grant/Contract Number:: SC0012704; N62909-17-1-2126

Resource Type:: Accepted Manuscript

Journal Name:: Inorganic Chemistry

Additional Journal Information:: Journal Volume: 61; Journal Issue: 10; Journal ID: ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; iron-based superconductors; intercalation; local structure; iron-vacancy; defect chemistry

Citation Formats


                    Berdiell, Izar Capel, Pesko, Edyta, Lator, Elijah, Deltsidis, Alexandros, Krztoń-Maziopa, Anna, Abeykoon, A. Milinda, Bozin, Emil S., and Lappas, Alexandros. In Situ Visualization of Local Distortions in the High-Tc Molecule-Intercalated Lix(C5H5N)yFe2–zSe2 Superconductor.  United States: N. p., 2022. 
Web.  doi:10.1021/acs.inorgchem.1c03610.

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                    Berdiell, Izar Capel, Pesko, Edyta, Lator, Elijah, Deltsidis, Alexandros, Krztoń-Maziopa, Anna, Abeykoon, A. Milinda, Bozin, Emil S., & Lappas, Alexandros. In Situ Visualization of Local Distortions in the High-Tc Molecule-Intercalated Lix(C5H5N)yFe2–zSe2 Superconductor.  United States.  https://doi.org/10.1021/acs.inorgchem.1c03610

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                    Berdiell, Izar Capel, Pesko, Edyta, Lator, Elijah, Deltsidis, Alexandros, Krztoń-Maziopa, Anna, Abeykoon, A. Milinda, Bozin, Emil S., and Lappas, Alexandros. Fri .  
"In Situ Visualization of Local Distortions in the High-Tc Molecule-Intercalated Lix(C5H5N)yFe2–zSe2 Superconductor".  United States.  https://doi.org/10.1021/acs.inorgchem.1c03610.  https://www.osti.gov/servlets/purl/1846025.

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@article{osti_1846025,

  title        = {In Situ Visualization of Local Distortions in the High-Tc Molecule-Intercalated Lix(C5H5N)yFe2–zSe2 Superconductor},

  author       = {Berdiell, Izar Capel and Pesko, Edyta and Lator, Elijah and Deltsidis, Alexandros and Krztoń-Maziopa, Anna and Abeykoon, A. Milinda and Bozin, Emil S. and Lappas, Alexandros},

  abstractNote = {A time-resolved synchrotron X-ray total scattering study sheds light on the evolution of the different structural length scales involved during the intercalation of the layered iron–selenide host by organic molecular donors, aiming at the formation of the expanded-lattice Lix(C5H5N)yFe2–zSe2 hybrid superconductor. The intercalates are found to crystallize in the tetragonal ThCr2Si2-type structure at the average level, however, with an enhanced interlayer iron–selenide spacing (d = 16.2 Å) that accommodates the heterocyclic molecular spacers. Quantitative atomic pair distribution function (PDF) analysis at variable times suggests distorted FeSe4 tetrahedral local environments that appear swollen with respect to those in the parent β-FeSe. Simultaneously acquired in situ synchrotron X-ray powder diffraction data disclose that secondary phases (α-Fe and Li2Se) grow significantly when a higher lithium concentration is used in the solvothermal reaction or when the solution is aged. These observations are in line with the strongly reducing character of the intercalation medium’s solvated electrons that mediate the defect chemistry of the expanded-lattice superconductor. In the latter, intralayer correlated local distortions indicate electron-donating aspects that reflect in somewhat enlarged Fe–Se bonds. Additionally, they also reveal a degree of relief of chemical pressure associated with a large distance between Fe and Se sheets (“taller” anion height) and a stretched Fe–Fe square planar topology. The elongation of the latter, derived from the in situ PDF study, speaks for a plausible increase in the Fe-site vacancy concentration. The evolution of the local structural parameters suggests an optimum reaction window where kinetically stabilized phases resemble the distortions of the edge-sharing Fe–Se tetrahedra, required for a high-Tc in expanded-lattice iron-chalcogenides.},

  doi          = {10.1021/acs.inorgchem.1c03610},

  journal      = {Inorganic Chemistry},

  number       = 10,

  volume       = 61,

  place        = {United States},

  year         = {Fri Feb 25 00:00:00 EST 2022},

  month        = {Fri Feb 25 00:00:00 EST 2022}

}

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Title: In Situ Visualization of Local Distortions in the High-Tc Molecule-Intercalated Lix(C5H5N)yFe2–zSe2 Superconductor

Abstract

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Superconductivity in the iron selenide K x Fe 2 Se 2 ( 0 ≤ x ≤ 1.0 ) journal, November 2010

New superconductor LixFe1+δSe (x ≤ 0.07, Tc up to 44 K) by an electrochemical route journal, May 2016

Coexistence of 3d-Ferromagnetism and Superconductivity in [(Li 1− x Fe x )OH](Fe 1− y Li y )Se journal, October 2014

Anion height dependence of T c for the Fe-based superconductor journal, April 2010

Electronic properties of intercalation complexes of the transition metal dichalcogenides journal, January 1987

Tern�re Phosphide und Arsenide des Lithiums mit Eisen, Kobalt oder Chrom im Cu2Sb-Typ journal, August 1968

Intercalated Iron Chalcogenides: Phase Separation Phenomena and Superconducting Properties journal, June 2021

Neue tern�re Phosphide und Arsenide des Caesiums mit Elementen der 8. Nebengruppe journal, March 1992

Basic electronic properties of iron selenide under variation of structural parameters journal, September 2017

Extreme sensitivity of superconductivity to stoichiometry in Fe 1 + δ Se journal, January 2009

High-T c superconducting phases in organic molecular intercalated iron selenides: synthesis and crystal structures journal, January 2017

Incoherent Cooper Pairing and Pseudogap Behavior in Single-Layer FeSe / SrTi O 3 journal, June 2021

On the Nanoscale Structure of KxFe2−yCh2 (Ch = S, Se): A Neutron Pair Distribution Function View journal, July 2018

Hyper-expanded interlayer separations in superconducting barium intercalates of FeSe journal, January 2015

Superconductivity in the PbO-type structure -FeSe journal, September 2008

Large local disorder in superconducting K 0.8 Fe 1.6 Se 2 studied by extended x-ray absorption fine structure journal, February 2012

Intercalation compounds of graphite journal, January 2002

Local structural disorder and superconductivity in K x Fe 2 − y Se 2 journal, June 2012

Synthesis of a new alkali metal–organic solvent intercalated iron selenide superconductor with T c ≈ 45 K journal, September 2012

LiFeAs: An intrinsic FeAs-based superconductor with T c = 18 K journal, August 2008

Superconductivity and Intercalation State in the Lithium-Hexamethylenediamine-Intercalated Superconductor Li x (C 6 H 16 N 2 ) y Fe 2− z Se 2 : Dependence on the Intercalation Temperature and Lithium Content journal, October 2016

Synthesis and post-annealing effects of alkaline-metal-ethylenediamine-intercalated superconductors A(C2H8N2) Fe2−Se2 (A= Li, Na) with Tc= 45 K journal, September 2014

Superconductivity in LiFeO 2 Fe 2 Se 2 with anti-PbO-type spacer layers journal, January 2014

Iron-based superconductors: Current status of materials and pairing mechanism journal, July 2015

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals journal, July 2007

Enhancement of the superconducting transition temperature of FeSe by intercalation of a molecular spacer layer journal, October 2012

In situ/operando synchrotron-based X-ray techniques for lithium-ion battery research journal, July 2018

Tetragonal-to-Orthorhombic Structural Phase Transition at 90 K in the Superconductor Fe 1.01 Se journal, July 2009

Superconductivity at 27K in tetragonal FeSe under high pressure journal, October 2008

Ammonia-Rich High-Temperature Superconducting Intercalates of Iron Selenide Revealed through Time-Resolved in Situ X-ray and Neutron Diffraction journal, January 2014

Superconductivity in Layered Structure Organometallic Crystals journal, May 1970

Modulation Effect of Interlayer Spacing on the Superconductivity of Electron-Doped FeSe-Based Intercalates journal, March 2015

Synthesis, crystal structure, and chemical stability of the superconductor FeSe 1 − x journal, July 2009

The superconductivity at 18 K in LiFeAs system journal, December 2008

Title: In Situ Visualization of Local Distortions in the High-T_c Molecule-Intercalated Li_x(C₅H₅N)_yFe_2–zSe₂ Superconductor

Staging Na/K-ion de-/intercalation of graphite retrieved from spent Li-ion batteries: in operando X-ray diffraction studies and an advanced anode material for Na/K-ion batteries
journal, January 2019

Interface-induced superconductivity and strain-dependent spin density waves in FeSe/SrTiO3 thin films
journal, May 2013

Superconducting selenides intercalated with organic molecules: synthesis, crystal structure, electric and magnetic properties, superconducting properties, and phase separation in iron based-chalcogenides and hybrid organic-inorganic superconductors
journal, May 2018

Phase relations in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$ and the structure of superconducting K $_{x}$ Fe $_{2}$ Se $_{2}$ via high-resolution synchrotron diffraction
journal, November 2012

5D operando tomographic diffraction imaging of a catalyst bed
journal, November 2018

Pressure evolution of the low-temperature crystal structure and bonding of the superconductor FeSe $(T_{c} = 37 K)$
journal, August 2009

Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe ₂ As ₂ , LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency
journal, April 2010

Iron-Based Layered Superconductor La[O _1- _x F _x ]FeAs ( x = 0.05−0.12) with T _c = 26 K
journal, March 2008

Superconductivity at 55 K in Iron-Based F-Doped Layered Quaternary Compound Sm[O _{1- x} F _x ] FeAs
journal, May 2008

Soft Chemical Control of Superconductivity in Lithium Iron Selenide Hydroxides Li _{1– x} Fe _x (OH)Fe _{1– y} Se
journal, January 2015

Correlated disorder-to-order crossover in the local structure of $K_{x} {Fe}_{2 - y} {Se}_{2 - z} S_{z}$
journal, September 2019

Electronic and magnetic phase diagram of β-Fe1.01Se with superconductivity at 36.7 K under pressure
journal, June 2009

Observation of superconductivity at 30∼46K in AxFe2Se2(A = Li, Na, Ba, Sr, Ca, Yb and Eu)
journal, May 2012

Superconductivity in the iron selenide $K_{x} {Fe}_{2} {Se}_{2}$ $(0 \leq x \leq 1.0)$
journal, November 2010

New superconductor LixFe1+δSe (x ≤ 0.07, Tc up to 44 K) by an electrochemical route
journal, May 2016

Coexistence of 3d-Ferromagnetism and Superconductivity in [(Li _{1− x} Fe _x )OH](Fe _{1− y} Li _y )Se
journal, October 2014

Anion height dependence of T _c for the Fe-based superconductor
journal, April 2010

Electronic properties of intercalation complexes of the transition metal dichalcogenides
journal, January 1987

Tern�re Phosphide und Arsenide des Lithiums mit Eisen, Kobalt oder Chrom im Cu2Sb-Typ
journal, August 1968

Intercalated Iron Chalcogenides: Phase Separation Phenomena and Superconducting Properties
journal, June 2021

Neue tern�re Phosphide und Arsenide des Caesiums mit Elementen der 8. Nebengruppe
journal, March 1992

Basic electronic properties of iron selenide under variation of structural parameters
journal, September 2017

Extreme sensitivity of superconductivity to stoichiometry in ${Fe}_{1 + δ} Se$
journal, January 2009

High-T _c superconducting phases in organic molecular intercalated iron selenides: synthesis and crystal structures
journal, January 2017

Incoherent Cooper Pairing and Pseudogap Behavior in Single-Layer $FeSe / SrTi O_{3}$
journal, June 2021

On the Nanoscale Structure of KxFe2−yCh2 (Ch = S, Se): A Neutron Pair Distribution Function View
journal, July 2018

Hyper-expanded interlayer separations in superconducting barium intercalates of FeSe
journal, January 2015

Superconductivity in the PbO-type structure -FeSe
journal, September 2008

Large local disorder in superconducting K _0.8 Fe _1.6 Se ₂ studied by extended x-ray absorption fine structure
journal, February 2012

Intercalation compounds of graphite
journal, January 2002

Local structural disorder and superconductivity in K $_{x}$ Fe $_{2 - y}$ Se $_{2}$
journal, June 2012

Synthesis of a new alkali metal–organic solvent intercalated iron selenide superconductor with T _c ≈ 45 K
journal, September 2012

LiFeAs: An intrinsic FeAs-based superconductor with $T_{c} = 18 K$
journal, August 2008

Superconductivity and Intercalation State in the Lithium-Hexamethylenediamine-Intercalated Superconductor Li _x (C ₆ H ₁₆ N ₂ ) _y Fe ₂₋ _z Se ₂ : Dependence on the Intercalation Temperature and Lithium Content
journal, October 2016

Synthesis and post-annealing effects of alkaline-metal-ethylenediamine-intercalated superconductors A(C2H8N2) Fe2−Se2 (A= Li, Na) with Tc= 45 K
journal, September 2014

Superconductivity in LiFeO $_{2}$ Fe $_{2}$ Se $_{2}$ with anti-PbO-type spacer layers
journal, January 2014

Iron-based superconductors: Current status of materials and pairing mechanism
journal, July 2015

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007

Enhancement of the superconducting transition temperature of FeSe by intercalation of a molecular spacer layer
journal, October 2012

In situ/operando synchrotron-based X-ray techniques for lithium-ion battery research
journal, July 2018

Tetragonal-to-Orthorhombic Structural Phase Transition at 90 K in the Superconductor ${Fe}_{1.01} Se$
journal, July 2009

Superconductivity at 27K in tetragonal FeSe under high pressure
journal, October 2008

Ammonia-Rich High-Temperature Superconducting Intercalates of Iron Selenide Revealed through Time-Resolved in Situ X-ray and Neutron Diffraction
journal, January 2014

Superconductivity in Layered Structure Organometallic Crystals
journal, May 1970

Modulation Effect of Interlayer Spacing on the Superconductivity of Electron-Doped FeSe-Based Intercalates
journal, March 2015

Synthesis, crystal structure, and chemical stability of the superconductor ${FeSe}_{1 - x}$
journal, July 2009

The superconductivity at 18 K in LiFeAs system
journal, December 2008