BaCu10P4: A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra

Dianna M. Young, John Charlton, Marilyn M. Olmstead, Susan M. Kauzlarich, Chi Shen Lee, Gordon J. Miller

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Abstract

A new barium copper phosphide compound, BaCu10P4, was synthesized by reacting stoichiometric amounts of the elements at 1200 °C for 24 h. BaCu10P4 crystallizes in the monoclinic space group C2/m, with unit cell dimensions a = 23.288(4) b = 3.9070(10), and c = 9.534(2) Å and β= 92.26(2)° (Z = 4). The structure can be described as consisting of chains of edge-shared Cu4 tetrahedral prisms that are knitted together by P atoms. The structure is related to BaCu8P4 which can be described in a similar fashion. Temperature-dependent resistivity measurements indicate that BaCu10P4 is a metal. Extended Hückel band calculations are consistent with metallic character for BaCu10P4 through Cu-Cu interactions. Orbitals at the Fermi level show Cu-Cu bonding overlap. On the other hand, BaCu8P4 reveals extremely weak Cu-Cu interactions, but rather optimizes Cu-P bonding.

Original languageEnglish (US)
Pages (from-to)2539-2543
Number of pages5
JournalInorganic Chemistry
Volume36
Issue number12
StatePublished - 1997

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tetrahedrons
phosphides
Barium
Prisms
Fermi level
prisms
barium
Copper
Metals
interactions
orbitals
copper
Atoms
electrical resistivity
cells
metals
atoms
Temperature
temperature

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Young, D. M., Charlton, J., Olmstead, M. M., Kauzlarich, S. M., Lee, C. S., & Miller, G. J. (1997). BaCu10P4: A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra. Inorganic Chemistry, 36(12), 2539-2543.

BaCu10P4 : A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra. / Young, Dianna M.; Charlton, John; Olmstead, Marilyn M.; Kauzlarich, Susan M.; Lee, Chi Shen; Miller, Gordon J.

In: Inorganic Chemistry, Vol. 36, No. 12, 1997, p. 2539-2543.

Research output: Contribution to journalArticle

Young, DM, Charlton, J, Olmstead, MM, Kauzlarich, SM, Lee, CS & Miller, GJ 1997, 'BaCu10P4: A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra', Inorganic Chemistry, vol. 36, no. 12, pp. 2539-2543.
Young DM, Charlton J, Olmstead MM, Kauzlarich SM, Lee CS, Miller GJ. BaCu10P4: A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra. Inorganic Chemistry. 1997;36(12):2539-2543.
Young, Dianna M. ; Charlton, John ; Olmstead, Marilyn M. ; Kauzlarich, Susan M. ; Lee, Chi Shen ; Miller, Gordon J. / BaCu10P4 : A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra. In: Inorganic Chemistry. 1997 ; Vol. 36, No. 12. pp. 2539-2543.
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N2 - A new barium copper phosphide compound, BaCu10P4, was synthesized by reacting stoichiometric amounts of the elements at 1200 °C for 24 h. BaCu10P4 crystallizes in the monoclinic space group C2/m, with unit cell dimensions a = 23.288(4) b = 3.9070(10), and c = 9.534(2) Å and β= 92.26(2)° (Z = 4). The structure can be described as consisting of chains of edge-shared Cu4 tetrahedral prisms that are knitted together by P atoms. The structure is related to BaCu8P4 which can be described in a similar fashion. Temperature-dependent resistivity measurements indicate that BaCu10P4 is a metal. Extended Hückel band calculations are consistent with metallic character for BaCu10P4 through Cu-Cu interactions. Orbitals at the Fermi level show Cu-Cu bonding overlap. On the other hand, BaCu8P4 reveals extremely weak Cu-Cu interactions, but rather optimizes Cu-P bonding.

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