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Vacancies and Insertions in the RE10Ni9+xIn20 Series (RE = Ho–Tm, Lu)

Identifieur interne : 000F80 ( Main/Exploration ); précédent : 000F79; suivant : 000F81

Vacancies and Insertions in the RE10Ni9+xIn20 Series (RE = Ho–Tm, Lu)

Auteurs : Srinivasa Thimmaiah [États-Unis] ; Josh Weber [États-Unis] ; Gordon J. Miller [États-Unis]

Source :

ZAAC ‐ Journal of Inorganic and General Chemistry [ 0044-2313 ] ; 2009-10.

RBID : ISTEX:FB3404147F4AD3ABCC8255285581ECB1326C9791

Descripteurs français

Wicri :
- topic : Nickel.

English descriptors

Abstract

The intermetallic compounds RE10Ni9+xIn20 (RE = Ho–Tm, Lu) have been studied experimentally as well as theoretically. Lu10Ni9.8In19.2(1) crystallizes in the tetragonal Ho10Ni9In20‐type structure [space group P4/nmm, a = 13.114(2) Å and c = 8.993(2) Å] with vacant 2b positions and mixed In/Ni occupancies at one indium site that creates the refined composition. Moreover, the atomic positions and the displacement parameters for the holmium, erbium, thulium, and lutetium phases, which are missing in previous studies, are now refined. TB‐LMTO‐ASA electronic calculations indicates that Lu10Ni9.8In19.2(1) prefers the centrosymmetric Ho10Ni9In20‐type rather than a noncentrosymmetric defect‐HfNiGa2‐type structure (I4mm). According to our theoretical investigations, the HfNiGa2‐type structure is preferred when the 2b position is fully occupied; however, the Ho10Ni9In20‐type structure is preferred when vacancies are present on 2b position.

Url:

https://api.istex.fr/document/FB3404147F4AD3ABCC8255285581ECB1326C9791/fulltext/pdf

DOI: 10.1002/zaac.200900222

Affiliations:

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Le document en format XML

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<term>Atomic coordinates</term>
<term>Atomic site</term>
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<term>Cohp curves</term>
<term>Crystallographic data</term>
<term>Different structure types</term>
<term>Displacement parameters</term>
<term>Distances range</term>
<term>Distinct sites</term>
<term>Electron counts</term>
<term>Electron densities</term>
<term>Electronic structure calculations</term>
<term>Exposure time</term>
<term>Fermi</term>
<term>Fermi level</term>
<term>Gmbh</term>
<term>Good agreement</term>
<term>Heavy fermion behavior</term>
<term>Icosahedral quasicrystals</term>
<term>Indium</term>
<term>Indium atoms</term>
<term>Indium site</term>
<term>Interatomic distances</term>
<term>Intermetallic</term>
<term>Intermetallic compounds</term>
<term>Kalychak</term>
<term>Kgaa</term>
<term>Lattice parameters</term>
<term>Local environments</term>
<term>Lutetium</term>
<term>Miller figure</term>
<term>Nickel</term>
<term>Nickel atoms</term>
<term>Nickel sites</term>
<term>Noncentrosymmetric</term>
<term>Noncentrosymmetric structure</term>
<term>Orbital interactions</term>
<term>Orbitals</term>
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<term>Orthorhombic euniin2</term>
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<term>Other phases</term>
<term>Phys</term>
<term>Physical properties</term>
<term>Refined composition</term>
<term>Rodewald</term>
<term>Room temperature</term>
<term>Series figure</term>
<term>Several crystals</term>
<term>Single crystal diffraction studies</term>
<term>Site occupancies</term>
<term>Solid state chem</term>
<term>Space group</term>
<term>Space group cmcm</term>
<term>Space group i4mm</term>
<term>Square nets</term>
<term>Structural disorder</term>
<term>Structure type</term>
<term>Structure types</term>
<term>Subtle differences</term>
<term>Tetragonal</term>
<term>Unit cell</term>
<term>Valence</term>
<term>Various models</term>
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<term>Verlag gmbh</term>
<term>Weinheim</term>
<term>Zaremba</term>
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<term>Additional nickel atoms</term>
<term>Allg</term>
<term>Alloys compd</term>
<term>Ames laboratory</term>
<term>Anorg</term>
<term>Atomic coordinates</term>
<term>Atomic site</term>
<term>Black circles</term>
<term>Chem</term>
<term>Cohp curves</term>
<term>Crystallographic data</term>
<term>Different structure types</term>
<term>Displacement parameters</term>
<term>Distances range</term>
<term>Distinct sites</term>
<term>Electron counts</term>
<term>Electron densities</term>
<term>Electronic structure calculations</term>
<term>Exposure time</term>
<term>Fermi</term>
<term>Fermi level</term>
<term>Gmbh</term>
<term>Good agreement</term>
<term>Heavy fermion behavior</term>
<term>Icosahedral quasicrystals</term>
<term>Indium</term>
<term>Indium atoms</term>
<term>Indium site</term>
<term>Interatomic distances</term>
<term>Intermetallic</term>
<term>Intermetallic compounds</term>
<term>Kalychak</term>
<term>Kgaa</term>
<term>Lattice parameters</term>
<term>Local environments</term>
<term>Lutetium</term>
<term>Miller figure</term>
<term>Nickel</term>
<term>Nickel atoms</term>
<term>Nickel sites</term>
<term>Noncentrosymmetric</term>
<term>Noncentrosymmetric structure</term>
<term>Orbital interactions</term>
<term>Orbitals</term>
<term>Orthorhombic</term>
<term>Orthorhombic euniin2</term>
<term>Other hand</term>
<term>Other phases</term>
<term>Phys</term>
<term>Physical properties</term>
<term>Refined composition</term>
<term>Rodewald</term>
<term>Room temperature</term>
<term>Series figure</term>
<term>Several crystals</term>
<term>Single crystal diffraction studies</term>
<term>Site occupancies</term>
<term>Solid state chem</term>
<term>Space group</term>
<term>Space group cmcm</term>
<term>Space group i4mm</term>
<term>Square nets</term>
<term>Structural disorder</term>
<term>Structure type</term>
<term>Structure types</term>
<term>Subtle differences</term>
<term>Tetragonal</term>
<term>Unit cell</term>
<term>Valence</term>
<term>Various models</term>
<term>Verlag</term>
<term>Verlag gmbh</term>
<term>Weinheim</term>
<term>Zaremba</term>
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<front><div type="abstract" xml:lang="en">The intermetallic compounds RE10Ni9+xIn20 (RE = Ho–Tm, Lu) have been studied experimentally as well as theoretically. Lu10Ni9.8In19.2(1) crystallizes in the tetragonal Ho10Ni9In20‐type structure [space group P4/nmm, a = 13.114(2) Å and c = 8.993(2) Å] with vacant 2b positions and mixed In/Ni occupancies at one indium site that creates the refined composition. Moreover, the atomic positions and the displacement parameters for the holmium, erbium, thulium, and lutetium phases, which are missing in previous studies, are now refined. TB‐LMTO‐ASA electronic calculations indicates that Lu10Ni9.8In19.2(1) prefers the centrosymmetric Ho10Ni9In20‐type rather than a noncentrosymmetric defect‐HfNiGa2‐type structure (I4mm). According to our theoretical investigations, the HfNiGa2‐type structure is preferred when the 2b position is fully occupied; however, the Ho10Ni9In20‐type structure is preferred when vacancies are present on 2b position.</div>
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<name sortKey="Miller, Gordon J" sort="Miller, Gordon J" uniqKey="Miller G" first="Gordon J." last="Miller">Gordon J. Miller</name>
<name sortKey="Miller, Gordon J" sort="Miller, Gordon J" uniqKey="Miller G" first="Gordon J." last="Miller">Gordon J. Miller</name>
<name sortKey="Miller, Gordon J" sort="Miller, Gordon J" uniqKey="Miller G" first="Gordon J." last="Miller">Gordon J. Miller</name>
<name sortKey="Weber, Josh" sort="Weber, Josh" uniqKey="Weber J" first="Josh" last="Weber">Josh Weber</name>
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Vacancies and Insertions in the RE10Ni9+xIn20 Series (RE = Ho–Tm, Lu)

Vacancies and Insertions in the RE10Ni9+xIn20 Series (RE = Ho–Tm, Lu)

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

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