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

doi:10.1021/ic961347z

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

^*Corresponding author for this work

Department of Applied Chemistry

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

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 language	English
Pages (from-to)	2539-2543
Number of pages	5
Journal	Inorganic Chemistry
Volume	36
Issue number	12
DOIs	https://doi.org/10.1021/ic961347z
State	Published - 1 Dec 1997

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@article{e3bf6e4b40aa44e8be33738e97bf94cc,

title = "BaCu10P4: A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra",

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) {\AA} 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 H{\"u}ckel 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.",

author = "Young, {Dianna M.} and John Charlton and Olmstead, {Marilyn M.} and Kauzlarich, {Susan M.} and Chi-Shen Lee and Miller, {Gordon J.}",

year = "1997",

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doi = "10.1021/ic961347z",

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issn = "0020-1669",

publisher = "American Chemical Society",

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TY - JOUR

T1 - BaCu10P4

T2 - A New Structure Composed of Chains of Edge-Shared Cu4m Tetrahedra

AU - Young, Dianna M.

AU - Charlton, John

AU - Olmstead, Marilyn M.

AU - Kauzlarich, Susan M.

AU - Lee, Chi-Shen

AU - Miller, Gordon J.

PY - 1997/12/1

Y1 - 1997/12/1

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.

AB - 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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