EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions

Bigun, Inna; Smetana, Volodymyr; Mudryk, Yaroslav; Hlova, Ihor; Dzevenko, Mariya; Havela, Ladislav; Kalychak, Yaroslav; Pecharsky, Vitalij; Mudring, Anja-Verena

doi:10.1039/c7tc00121e

Title: EuNi ₅ InH _1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions

Abstract

The new quaternary hydride EuNi₅InH_1.5 has been obtained by hydrogenation of the intermetallic parent EuNi5In under extremely mild conditions, hence, at room temperature and low hydrogen pressure. Hydrogenation at slightly elevated temperatures and pressures allows for the growth of large crystals, which is a rare observation for intermetallic hydrides. EuNi₅InH_1.5 crystallizes in its own structure type (hP17, P6¯m2, a = 4.9437(6), c = 10.643(1) Å) with a unique arrangement of the intermetallic host. The hydrogen atoms prefer Ni-surrounded positions, occupying {EuNi₃} and {Eu₂Ni₂} tetrahedral voids in the structure. Upon hydrogenation of EuNi₅In an anisotropic volume expansion accompanied with a decrease of symmetry is observed. Magnetic measurements reveal antiferromagnetic ordering in the hydride below 4 K and indicate an intermediate +II/+III oxidation state for Eu both in the intermetallic phase and the hydride. X-ray photoemission spectroscopy confirms the existence of the two different oxidation states of Eu. The hydrogenation does not affect the oxidation state of Eu and the type of magnetic ordering, but exerts a strong influence on the transition temperature, crystal structure, mechanical and electrical properties. Crystallographic analysis suggests that Eu(II) and Eu(III) do not order but rather mix homogeneously on crystallographic sites. Electronic structure calculations reveal the metallicmore »« less

Authors:: Bigun, Inna; Smetana, Volodymyr; Mudryk, Yaroslav; Hlova, Ihor; Dzevenko, Mariya; Havela, Ladislav; Kalychak, Yaroslav; Pecharsky, Vitalij; Mudring, Anja-Verena

Publication Date:: Sun Jan 01 00:00:00 EST 2017

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1347394

Report Number(s):: IS-J-9214
Journal ID: ISSN 2050-7526; JMCCCX

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Chemistry C

Additional Journal Information:: Journal Volume: 5; Journal Issue: 12; Journal ID: ISSN 2050-7526

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Bigun, Inna, Smetana, Volodymyr, Mudryk, Yaroslav, Hlova, Ihor, Dzevenko, Mariya, Havela, Ladislav, Kalychak, Yaroslav, Pecharsky, Vitalij, and Mudring, Anja-Verena. EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions.  United States: N. p., 2017. 
Web.  doi:10.1039/c7tc00121e.

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                    Bigun, Inna, Smetana, Volodymyr, Mudryk, Yaroslav, Hlova, Ihor, Dzevenko, Mariya, Havela, Ladislav, Kalychak, Yaroslav, Pecharsky, Vitalij, & Mudring, Anja-Verena. EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions.  United States.  https://doi.org/10.1039/c7tc00121e

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                    Bigun, Inna, Smetana, Volodymyr, Mudryk, Yaroslav, Hlova, Ihor, Dzevenko, Mariya, Havela, Ladislav, Kalychak, Yaroslav, Pecharsky, Vitalij, and Mudring, Anja-Verena. Sun .  
"EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions".  United States.  https://doi.org/10.1039/c7tc00121e.  https://www.osti.gov/servlets/purl/1347394.

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@article{osti_1347394,

  title        = {EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions},

  author       = {Bigun, Inna and Smetana, Volodymyr and Mudryk, Yaroslav and Hlova, Ihor and Dzevenko, Mariya and Havela, Ladislav and Kalychak, Yaroslav and Pecharsky, Vitalij and Mudring, Anja-Verena},

  abstractNote = {The new quaternary hydride EuNi5InH1.5 has been obtained by hydrogenation of the intermetallic parent EuNi5In under extremely mild conditions, hence, at room temperature and low hydrogen pressure. Hydrogenation at slightly elevated temperatures and pressures allows for the growth of large crystals, which is a rare observation for intermetallic hydrides. EuNi5InH1.5 crystallizes in its own structure type (hP17, P6¯m2, a = 4.9437(6), c = 10.643(1) Å) with a unique arrangement of the intermetallic host. The hydrogen atoms prefer Ni-surrounded positions, occupying {EuNi3} and {Eu2Ni2} tetrahedral voids in the structure. Upon hydrogenation of EuNi5In an anisotropic volume expansion accompanied with a decrease of symmetry is observed. Magnetic measurements reveal antiferromagnetic ordering in the hydride below 4 K and indicate an intermediate +II/+III oxidation state for Eu both in the intermetallic phase and the hydride. X-ray photoemission spectroscopy confirms the existence of the two different oxidation states of Eu. The hydrogenation does not affect the oxidation state of Eu and the type of magnetic ordering, but exerts a strong influence on the transition temperature, crystal structure, mechanical and electrical properties. Crystallographic analysis suggests that Eu(II) and Eu(III) do not order but rather mix homogeneously on crystallographic sites. Electronic structure calculations reveal the metallic character of the hydride with several different types of chemical bonding interactions being present in the compound ranging from the formally ionic Eu–H to covalent Ni–H and delocalized metal–metal. As a result, geometry optimization confirm the thermodynamic instability of the intermetallic host lattice for the hydride and supports a transformation into the parental structure as observed experimentally.},

  doi          = {10.1039/c7tc00121e},

  journal      = {Journal of Materials Chemistry C},

  number       = 12,

  volume       = 5,

  place        = {United States},

  year         = {Sun Jan 01 00:00:00 EST 2017},

  month        = {Sun Jan 01 00:00:00 EST 2017}

}

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La{sub 2-x}Mg{sub x}Ni{sub 7} and its hydrides/deuterides were investigated by high resolution synchrotron powder X-ray and neutron diffraction. Upon deuteration the single phase sample of the intermetallic compound with the refined composition La{sub 1.63}Mg{sub 0.37}Ni{sub 7} (space group: P6{sub 3}/mmc) expands isotropically, in contrast to the Mg free phase. The hydrogen uptake, {approx}9 D/f.u., is higher than in La{sub 2}Ni{sub 7}D{sub 6.5}. The refined composition accounts for La{sub 1.63}Mg{sub 0.37}Ni{sub 7}D{sub 8.8} (beta-phase). Rietveld refinements using the neutron and synchrotron diffraction data suggest that deuterium atoms occupy 5 different interstitial sites within both AB{sub 2} and AB{sub 5} slabs, eithermore »« less
https://doi.org/10.1016/j.jssc.2011.11.026
Investigation of modification of hydrogenation and structural properties of LaNi{sub 5} intermetallic compound induced by substitution of Ni by Pd

Journal Article Prigent, J ; Laboratoire de Thermodynamique et Physico-Chimie des Hydrures et Oxydes, Universite Paris-Sud Orsay, Bat. 415, 91405 Orsay ; Joubert, J.-M., E-mail: jean-marc.joubert@icmpe.cnrs.f ; ... - Journal of Solid State Chemistry

The hydrogenation properties of the LaNi{sub 5} (CaCu{sub 5} type, hP6, P6/mmm) and Pd substituted derivatives LaNi{sub 5-x}Pd{sub x} compounds have been studied in the whole homogeneity range of the solid solution (0.25{<=}x{<=}1.5). The pressure versus hydrogen content isotherms show several plateaus and an increase of the plateau pressure as a function of palladium concentration. The volume increase of the Pd substituted alloys should have resulted in a lowering, and not an increase, of the plateau pressure, according to the conventional models based on the size effect. In order to elucidate the origin of this anomalous behavior, both an experimentalmore »« less
https://doi.org/10.1016/j.jssc.2010.10.037

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Title: EuNi 5 InH 1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions

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Citation Formats

Structural and magnetic studies on RPtIn deuterides (R=Tb, Er, Tm) journal, July 2012

Hydrogen absorption–desorption characteristics of the LaNi5Sn intermetallic compound journal, June 2004

Generalized Gradient Approximation Made Simple journal, October 1996

Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge journal, August 1986

An empirical correction for absorption anisotropy journal, January 1995

Projector augmented-wave method journal, December 1994

Do f Electrons Play a Role in the Lanthanide−Ligand Bonds? A DFT Study of Ln(NR 2 ) 3 ; R = H, SiH 3 journal, August 2000

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Europium Palladium Hydrides ‡ journal, May 2001

Recent advances in magnetic structure determination by neutron powder diffraction journal, October 1993

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Finite Elastic Strain of Cubic Crystals journal, June 1947

Explicit, First-Principles Tight-Binding Theory journal, December 1984

New Quaternary metal hydrides with CaMgNiH4-type structure journal, February 1994

Solid-State Structures and Properties of Europium and Samarium Hydrides journal, May 2010

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations journal, August 1993

Effect of rare earth composition on the electrochemical properties of multicomponent RENi5−xMx (M = Co, Mn, Ti) alloys journal, December 1995

Hydrogen-storage materials for mobile applications journal, November 2001

Rapid evaluation of LaNi5−xMnx (x=0.1–0.5) by X-ray diffraction and powder microelectrode (PME) techniques journal, February 2007

Darstellung und Kristallstruktur der Phasen Li26Na58Ba38Ex (E = N, H; x = 0 – 1) journal, May 2008

Ab initiomolecular dynamics for liquid metals journal, January 1993

Impact of hydrogen absorption on crystal structure and magnetic properties of geometrically frustrated Nd2Ni2In journal, July 2013

Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic R 7 Au 2 Te 2 and Orthorhombic R 6 AuTe 2 Types journal, February 2012

Structure and related properties of (La,Ce,Nd,Pr)Ni5 alloys journal, June 2000

Dynamic measurements of hydrogen reaction with LaNi5−xSnx alloys journal, June 2013

Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce 2 Ni 7 D ∼ 4 journal, April 2007

On the Strongly Correlated Electron Hydride Ce 2 Ni 2 MgH 7.7 journal, November 2008

The EuNi5-H system journal, February 1985

The crystal structure of LaNi 5 D 7 journal, June 1986

Hydrogen and deuterium in transition metal-p element compounds: Crystal chemical aspects of interstitial solid solubility and hydride phase formation journal, August 1984

Interaction of the RNi5In (R = La, Ce and Nd) compounds with hydrogen journal, September 1999

Solid solution of Ni in ErB4 and its crystal structure journal, September 2004

Covalent radii revisited journal, January 2008

Large hydrogen capacity in hydrides R2Ni2In–H (R=La, Ce, Pr, Nd) with new structure type journal, May 2009

Intermetallic hydrides: A review with ab initio aspects journal, December 2010

Structure validation in chemical crystallography journal, January 2009

Crystal chemistry and metal-hydrogen bonding in anisotropic and interstitial hydrides of intermetallics of rare earth (R) and transition metals (T), RT3 and R2T7 journal, January 2008

A short history of SHELX journal, December 2007

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Preparation, heat capacity, magnetic properties, and the magnetocaloric effect of EuO journal, March 2005

Electronic structure of mixed-valence and charge-ordered Sm and Eu pnictides and chalcogenides journal, August 2005

Hydrogen storage properties of LaNi3.8Al1.0M0.2 (M=Ni, Cu, Fe, Al, Cr, Mn) alloys journal, October 2009

The magnetic, optical, and transport properties of representatives of a class of magnetic semiconductors: The europium chalcogenides journal, August 1986

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Magnetization process in antiferromagnetic EuPdIn journal, January 1998

Mossbauer effect of 151 Eu in EuNi 5 , EuMg 2 and their hydrides journal, April 1978

Hydrogenation Inducing Ferromagnetism in the Ternary Antiferromagnet NdCoSi journal, June 2010

LaNi5-xAlx is a versatile alloy system for metal hydride applications journal, September 1977

A new view of valence instabilities in europium compounds: van Hove singularity in EuPdP journal, October 1997

Deuterium site occupancies in Ce2Ni7D∼4 and comparison with CeNi3D2.8 journal, October 2007

Short hydrogen–hydrogen separations in novel intermetallic hydrides, RE3Ni3In3D4 (RE=La, Ce and Nd) journal, January 2002

Isolated [Ni2H7]7− and [Ni4H12]12− Ions in La2MgNi2H8 journal, November 2006

Metamagnetism in EuPdIn and EuAuIn journal, January 1996

New iron(II) complex metal hydrides with SrMg2FeH8 type structure journal, September 1995

Hydrogen-hydrogen interaction in the LaNiInH 4/3 hydride journal, April 2012

Thermodynamic and electrochemical hydrogenation properties of LaNi5 − xInx alloys journal, November 2012

Thermodynamic properties of the NdNi5Sn-H system journal, October 2004

Magnetocaloric Behavior in Ternary Europium Indides EuT 5 In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials journal, November 2016

Improved tetrahedron method for Brillouin-zone integrations journal, June 1994

RE Ni 9 In 2 ( RE = Rare-Earth Metal): Crystal Chemistry, Hydrogen Absorption, and Magnetic Properties journal, May 2014

Phase relationships and structural, magnetic, and thermodynamic properties of the Yb 5 Si 4 − Yb 5 Ge 4 pseudobinary system journal, August 2005

ELF: The Electron Localization Function journal, September 1997

Anaerobic reduction of europium by a Clostridium strain as a strategy for rare earth biorecovery journal, October 2019

Controlling magnetism via transition metal exchange in the series of intermetallics Eu(T1,T2) 5 In (T = Cu, Ag, Au) journal, January 2018

High field induced magnetic transitions in the Y 0.7 E r 0.3 F e 2 D 4.2 deuteride journal, September 2017

Title: EuNi ₅ InH _1.5-x (x = 0–1.5): hydrogen induced structural and magnetic transitions

Structural and magnetic studies on RPtIn deuterides (R=Tb, Er, Tm)
journal, July 2012

Hydrogen absorption–desorption characteristics of the LaNi5Sn intermetallic compound
journal, June 2004

Generalized Gradient Approximation Made Simple
journal, October 1996

Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge
journal, August 1986

An empirical correction for absorption anisotropy
journal, January 1995

Projector augmented-wave method
journal, December 1994

Do f Electrons Play a Role in the Lanthanide−Ligand Bonds? A DFT Study of Ln(NR ₂ ) ₃ ; R = H, SiH ₃
journal, August 2000

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Europium Palladium Hydrides ^‡
journal, May 2001

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Finite Elastic Strain of Cubic Crystals
journal, June 1947

Explicit, First-Principles Tight-Binding Theory
journal, December 1984

New Quaternary metal hydrides with CaMgNiH4-type structure
journal, February 1994

Solid-State Structures and Properties of Europium and Samarium Hydrides
journal, May 2010

Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations
journal, August 1993

Effect of rare earth composition on the electrochemical properties of multicomponent RENi5−xMx (M = Co, Mn, Ti) alloys
journal, December 1995

Hydrogen-storage materials for mobile applications
journal, November 2001

Rapid evaluation of LaNi5−xMnx (x=0.1–0.5) by X-ray diffraction and powder microelectrode (PME) techniques
journal, February 2007

Darstellung und Kristallstruktur der Phasen Li26Na58Ba38Ex (E = N, H; x = 0 – 1)
journal, May 2008

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Impact of hydrogen absorption on crystal structure and magnetic properties of geometrically frustrated Nd2Ni2In
journal, July 2013

Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic R ₇ Au ₂ Te ₂ and Orthorhombic R ₆ AuTe ₂ Types
journal, February 2012

Structure and related properties of (La,Ce,Nd,Pr)Ni5 alloys
journal, June 2000

Dynamic measurements of hydrogen reaction with LaNi5−xSnx alloys
journal, June 2013

Tetrahedral D Atom Coordination of Nickel and Evidence for Anti-isostructural Phase Transition in Orthorhombic Ce ₂ Ni ₇ D _∼ ₄
journal, April 2007

On the Strongly Correlated Electron Hydride Ce ₂ Ni ₂ MgH _7.7
journal, November 2008

The EuNi5-H system
journal, February 1985

The crystal structure of LaNi ₅ D ₇
journal, June 1986

Hydrogen and deuterium in transition metal-p element compounds: Crystal chemical aspects of interstitial solid solubility and hydride phase formation
journal, August 1984

Interaction of the RNi5In (R = La, Ce and Nd) compounds with hydrogen
journal, September 1999

Solid solution of Ni in ErB4 and its crystal structure
journal, September 2004

Covalent radii revisited
journal, January 2008

Large hydrogen capacity in hydrides R2Ni2In–H (R=La, Ce, Pr, Nd) with new structure type
journal, May 2009

Intermetallic hydrides: A review with ab initio aspects
journal, December 2010

Structure validation in chemical crystallography
journal, January 2009

Crystal chemistry and metal-hydrogen bonding in anisotropic and interstitial hydrides of intermetallics of rare earth (R) and transition metals (T), RT3 and R2T7
journal, January 2008

A short history of SHELX
journal, December 2007

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Preparation, heat capacity, magnetic properties, and the magnetocaloric effect of EuO
journal, March 2005

Electronic structure of mixed-valence and charge-ordered Sm and Eu pnictides and chalcogenides
journal, August 2005

Hydrogen storage properties of LaNi3.8Al1.0M0.2 (M=Ni, Cu, Fe, Al, Cr, Mn) alloys
journal, October 2009

The magnetic, optical, and transport properties of representatives of a class of magnetic semiconductors: The europium chalcogenides
journal, August 1986

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Magnetization process in antiferromagnetic EuPdIn
journal, January 1998

Mossbauer effect of ¹⁵¹ Eu in EuNi ₅ , EuMg ₂ and their hydrides
journal, April 1978

Hydrogenation Inducing Ferromagnetism in the Ternary Antiferromagnet NdCoSi
journal, June 2010

LaNi5-xAlx is a versatile alloy system for metal hydride applications
journal, September 1977

A new view of valence instabilities in europium compounds: van Hove singularity in EuPdP
journal, October 1997

Deuterium site occupancies in Ce2Ni7D∼4 and comparison with CeNi3D2.8
journal, October 2007

Short hydrogen–hydrogen separations in novel intermetallic hydrides, RE3Ni3In3D4 (RE=La, Ce and Nd)
journal, January 2002

Isolated [Ni2H7]7− and [Ni4H12]12− Ions in La2MgNi2H8
journal, November 2006

Metamagnetism in EuPdIn and EuAuIn
journal, January 1996

New iron(II) complex metal hydrides with SrMg2FeH8 type structure
journal, September 1995

Hydrogen-hydrogen interaction in the LaNiInH _4/3 hydride
journal, April 2012

Thermodynamic and electrochemical hydrogenation properties of LaNi5 − xInx alloys
journal, November 2012

Thermodynamic properties of the NdNi5Sn-H system
journal, October 2004

Magnetocaloric Behavior in Ternary Europium Indides EuT ₅ In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials
journal, November 2016

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994

RE Ni ₉ In ₂ ( RE = Rare-Earth Metal): Crystal Chemistry, Hydrogen Absorption, and Magnetic Properties
journal, May 2014

Phase relationships and structural, magnetic, and thermodynamic properties of the ${Yb}_{5} {Si}_{4} - {Yb}_{5} {Ge}_{4}$ pseudobinary system
journal, August 2005

ELF: The Electron Localization Function
journal, September 1997

Anaerobic reduction of europium by a Clostridium strain as a strategy for rare earth biorecovery
journal, October 2019

Controlling magnetism via transition metal exchange in the series of intermetallics Eu(T1,T2) ₅ In (T = Cu, Ag, Au)
journal, January 2018

High field induced magnetic transitions in the $Y_{0.7} E r_{0.3} F e_{2} D_{4.2}$ deuteride
journal, September 2017