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The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides

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Abstract

Tight-binding calculations with an extended Hückel Hamiltonian were performed on Ba2/3Pt3B2 and LuOs3B2. Hypothetical linear metal boride chains present in these materials are analyzed with a three-dimensional model that contains a trigonal bipyramidal T3B2 (T = transition metal) building unit for the compounds. The geometrical structure for the T3B2 trigonal bipyramids depends on the number of electrons. For systems that have greater than 36 electrons in its trigonal bipyramidal building unit, a structural distortion is expected. Electron back donation from the electron-rich M3 fragment to the empty e′ set on B2 creates boron–boron interaction along the z-axis. Boron–boron pairing then participates as an electron sink and causes a trigonal distortion of the platinum Kagome net. On the other hand, a system with <35 electrons should have an undistorted, CeCo3B2 type structure. The electronic factors that create the breathing motion are discussed and analyzed with the aid of molecular and solid-state models. The metal–metal bonding associated with the structural properties also has been examined.

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Notes

  1. This nomenclature means that counting the rings around any vertex from one of the triangles we encounter, in order, a triangle is followed by a hexagon.

  2. The parameters used were taken from [56, 65, 66].

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Acknowledgments

We wish to thank the Robert A. Welch Foundation and the Texas Center for Superconducivity at the University of Houston for support of this work.

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Author notes

  1. Sik Young Choi

    Present address: Department of Applied Chemistry, Andong National University, Andong, 760-749, Korea

Authors and Affiliations

  1. Department of Chemistry, University of Houston, Houston, TX, 77204-5003, USA

    Seeyearl Seong, Sik Young Choi & Thomas A. Albright

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  1. Seeyearl Seong
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  2. Sik Young Choi
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  3. Thomas A. Albright
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Correspondence to Thomas A. Albright.

Additional information

Dedicated to Professor Eluvathingal Jemmis and published as part of the special collection of articles celebrating his 60th birthday; dedicated also in memoriam of Dr. Seeyearl Seong.

Seeyearl Seong: Deceased.

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Seong, S., Choi, S.Y. & Albright, T.A. The bonding in hexagonal Ba2/3Pt3B2 and CeCo3B2 type ternary metal borides. Theor Chem Acc 131, 1091 (2012). https://doi.org/10.1007/s00214-012-1091-4

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