Metallic Borides, La2Re3B7 and La3Re2B5, Featuring Extensive Boron-Boron Bonding

Daniel E. Bugaris, Christos D. Malliakas, Duck Young Chung, Mercouri G Kanatzidis

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Abstract

La2Re3B7 and La3Re2B5 have been synthesized in single-crystalline form from a molten La/Ni eutectic at 1000 °C in the first example of the flux crystal growth of ternary rare-earth rhenium borides. Both compounds crystallize in their own orthorhombic structure types, with La2Re3B7 (space group Pcca) having lattice parameters a = 7.657(2) Å, b = 6.755(1) Å, and c = 11.617(2) Å, and La3Re2B5 (space group Pmma) having lattice parameters a = 10.809(2) Å, b = 5.287(1) Å, and c = 5.747(1) Å. The compounds possess three-dimensional framework structures that are built up from rhenium boride polyhedra and boron-boron bonding. La3Re2B5 features fairly common B2 dumbbells, whereas La2Re3B7 has unique one-dimensional subunits composed of alternating triangular B3 and trans-B4 zigzag chain fragments. Also observed in La3Re2B5 is an unusual coordination of B by an octahedron of La atoms. Electronic band structure calculations predict that La2Re3B7 is a semimetal, which is observed in the electrical resistivity data as measured on single crystals, with behavior obeying the Bloch-Grüneisen model and a room-temperature resistivity 300 K of ∼375 μ cm. The electronic band structure calculations also suggest that La3Re2B5 is a regular metal.

Original languageEnglish
Pages (from-to)1664-1673
Number of pages10
JournalInorganic Chemistry
Volume55
Issue number4
DOIs
Publication statusPublished - Feb 15 2016

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Boron Compounds
Rhenium
Boron
borides
rhenium
Band structure
Lattice constants
lattice parameters
boron
Metalloids
electrical resistivity
metalloids
Crystallization
polyhedrons
electronics
eutectics
Eutectics
Rare earths
Molten materials
crystal growth

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry

Cite this

Metallic Borides, La2Re3B7 and La3Re2B5, Featuring Extensive Boron-Boron Bonding. / Bugaris, Daniel E.; Malliakas, Christos D.; Chung, Duck Young; Kanatzidis, Mercouri G.

In: Inorganic Chemistry, Vol. 55, No. 4, 15.02.2016, p. 1664-1673.

Research output: Contribution to journalArticle

Bugaris, Daniel E. ; Malliakas, Christos D. ; Chung, Duck Young ; Kanatzidis, Mercouri G. / Metallic Borides, La2Re3B7 and La3Re2B5, Featuring Extensive Boron-Boron Bonding. In: Inorganic Chemistry. 2016 ; Vol. 55, No. 4. pp. 1664-1673.
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abstract = "La2Re3B7 and La3Re2B5 have been synthesized in single-crystalline form from a molten La/Ni eutectic at 1000 °C in the first example of the flux crystal growth of ternary rare-earth rhenium borides. Both compounds crystallize in their own orthorhombic structure types, with La2Re3B7 (space group Pcca) having lattice parameters a = 7.657(2) {\AA}, b = 6.755(1) {\AA}, and c = 11.617(2) {\AA}, and La3Re2B5 (space group Pmma) having lattice parameters a = 10.809(2) {\AA}, b = 5.287(1) {\AA}, and c = 5.747(1) {\AA}. The compounds possess three-dimensional framework structures that are built up from rhenium boride polyhedra and boron-boron bonding. La3Re2B5 features fairly common B2 dumbbells, whereas La2Re3B7 has unique one-dimensional subunits composed of alternating triangular B3 and trans-B4 zigzag chain fragments. Also observed in La3Re2B5 is an unusual coordination of B by an octahedron of La atoms. Electronic band structure calculations predict that La2Re3B7 is a semimetal, which is observed in the electrical resistivity data as measured on single crystals, with behavior obeying the Bloch-Gr{\"u}neisen model and a room-temperature resistivity 300 K of ∼375 μ cm. The electronic band structure calculations also suggest that La3Re2B5 is a regular metal.",
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AB - La2Re3B7 and La3Re2B5 have been synthesized in single-crystalline form from a molten La/Ni eutectic at 1000 °C in the first example of the flux crystal growth of ternary rare-earth rhenium borides. Both compounds crystallize in their own orthorhombic structure types, with La2Re3B7 (space group Pcca) having lattice parameters a = 7.657(2) Å, b = 6.755(1) Å, and c = 11.617(2) Å, and La3Re2B5 (space group Pmma) having lattice parameters a = 10.809(2) Å, b = 5.287(1) Å, and c = 5.747(1) Å. The compounds possess three-dimensional framework structures that are built up from rhenium boride polyhedra and boron-boron bonding. La3Re2B5 features fairly common B2 dumbbells, whereas La2Re3B7 has unique one-dimensional subunits composed of alternating triangular B3 and trans-B4 zigzag chain fragments. Also observed in La3Re2B5 is an unusual coordination of B by an octahedron of La atoms. Electronic band structure calculations predict that La2Re3B7 is a semimetal, which is observed in the electrical resistivity data as measured on single crystals, with behavior obeying the Bloch-Grüneisen model and a room-temperature resistivity 300 K of ∼375 μ cm. The electronic band structure calculations also suggest that La3Re2B5 is a regular metal.

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