Single-crystal X-ray diffraction study of NdB6, EuB6 and YbB6

Blomberg, M.; Merisalo, M.; Korsukova, M. M.; Гурин, В. Н.

doi:10.1016/0925-8388(94)01313-7

Cited by 56 publications

(24 citation statements)

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“…In general, the refined temperature factors for boron are anisotropic and reflect the strengths of the inter-octahedral bond relative to the intra-octahedral bond [17]. For the rare earth hexaborides, structure refinements confirm that vacancies occur on the boron site [8,13,17,27]. Boron isotopic effects are also manifest in the symmetry and frequency of Raman vibrations [9].…”

Section: Crystal Structurementioning

confidence: 91%

“…Ionic character seems predominantly related to M 2+ valences with the third electron in M 3+ ions participating in metallic conduction bands. Structure refinements of alkali, alkali-earth, rare earth and actinide hexaborides support the concept of a boron framework within which metal ions are vibrating freely in the interstitial positions [6,8,13,17,26]. In general, the refined temperature factors for boron are anisotropic and reflect the strengths of the inter-octahedral bond relative to the intra-octahedral bond [17].…”

Section: Crystal Structurementioning

confidence: 99%

“…M = Ca, Sr and Yb) [5,6] while others display intermediate or unusual behavior (e.g. M = Sm, Ce, Nd) [7,8] or have notable thermal stability and hardness [9,10].…”

Section: Introductionmentioning

confidence: 99%

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Metal Hexaborides with Sc, Ti or Mn

Alarco¹,

Talbot²

2013

MNSMS

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Comparison of well-determined single crystal data for stoichiometric, or near-stoichiometric, metal hexaborides confirms previously identified lattice parameter trends using powder diffraction. Trends for both divalent and trivalent forms suggest that potential new forms for synthesis include Sc and Mn hexaborides. Density Functional Theory (DFT) calculations for KB 6 , CaB 6 , YB 6 , LaB 6 , boron octahedral clusters and Sc and Mn forms show that the shapes of bonding orbitals are defined by the boron framework. Inclusion of metal into the boron framework induces a reduction in energy ranging from 1 eV to 6 eV increasing with ionic charge. For metals with d 1 character, such a shift in energy brings a doubly degenerate band section along with the G-M reciprocal space direction within the conduction bands tangential to the Fermi surface. ScB 6 band structure and density of states calculations show directions and gap characteristics similar to those of YB 6 and LaB 6 . These calculations for ScB 6 suggest that it may be possible to realize superconductivity in this compound if synthesized.

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Section: Crystal Structurementioning

confidence: 91%

Section: Crystal Structurementioning

confidence: 99%

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Metal Hexaborides with Sc, Ti or Mn

Alarco¹,

Talbot²

2013

MNSMS

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“…[19][20][21][22] We used a value of 150 K and of 280 K for T E of Nd and Ca, respectively. These are very close to the values which one obtains by depend on temperature for Nd 1−x Ca x B 6 alloys is shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Specific heat of Nd1−xCaxB
Stankiewicz
¹
,
Evangelisti
²
,
Fisk
³

2011
Phys. Rev. B
11
2
4
0
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We measured the heat capacity on random alloys of Nd 1−x Ca x B 6 (x < 0.4) in the 0.4 to 300 K temperature range. We calculated the lattice contribution to the specific heat, arising from the Debye-type phonons of the boron framework and Einstein-type oscillators of the cation sublattice. Subtracting lattice and Schottkytype contributions from the measured heat capacity, we find that the electronic portion, linear in temperature, decreases sharply upon doping with Ca.

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“…Especially, there are two different B-B bonds in this structure, inter-octahedron and intra-octahedron, on the edge of the octahedron and between the octahedron which differ in B-B distance. Considering about vacancies of Nd atom, NdB 6 could exist in a homogeneity region with compositions ranging from NdB 6.01 to NdB 8.2 [8,9].…”

Section: Introductionmentioning

confidence: 99%