Nonclassical bonding in the novel structure of Ba2Bi3 and unexpected site preference in the coloring variant Ba2BiSb 2

Siméon Ponou; Thomas F. Fässler

doi:10.1021/ic0495719

Nonclassical bonding in the novel structure of Ba₂Bi₃ and unexpected site preference in the coloring variant Ba₂BiSb ₂

Siméon Ponou
, Thomas F. Fässler

Chair of Inorganic Chemistry with Focus on New Materials

Technical University of Munich

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

27 Scopus citations

Abstract

The new phase Ba₂Bi₃ crystallizes in the W ₂CoB₂ structure type. Its structure contains rigorously planar anionic layers of (4.6.4.6)-(4.6²)₂ nets with three- and four-bonded Bi, that are separated by Ba atoms. An unexpected site preference is observed in the coloring variant Ba₂BiSb₂ with Sb occupying only the three-bonded sites. The nonclassical bonding in the anionic network can be rationalized from a reformulation of the Zintl concept as (Ba²⁺)₂-[Bi₃]^3-(e^-). Bonding distances suggest that the extra electron fills Bi-Bi antibonding states. The densities of states obtained from TB-LMTO-ASA calculations show metallic character for both compounds.

Original language	English
Pages (from-to)	6124-6126
Number of pages	3
Journal	Inorganic Chemistry
Volume	43
Issue number	20
DOIs	https://doi.org/10.1021/ic0495719
State	Published - 4 Oct 2004

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title = "Nonclassical bonding in the novel structure of Ba2Bi3 and unexpected site preference in the coloring variant Ba2BiSb 2",

abstract = "The new phase Ba2Bi3 crystallizes in the W 2CoB2 structure type. Its structure contains rigorously planar anionic layers of (4.6.4.6)-(4.62)2 nets with three- and four-bonded Bi, that are separated by Ba atoms. An unexpected site preference is observed in the coloring variant Ba2BiSb2 with Sb occupying only the three-bonded sites. The nonclassical bonding in the anionic network can be rationalized from a reformulation of the Zintl concept as (Ba2+)2-[Bi3]3-(e-). Bonding distances suggest that the extra electron fills Bi-Bi antibonding states. The densities of states obtained from TB-LMTO-ASA calculations show metallic character for both compounds.",

author = "Sim{\'e}on Ponou and F{\"a}ssler, \{Thomas F.\}",

year = "2004",

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doi = "10.1021/ic0495719",

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T1 - Nonclassical bonding in the novel structure of Ba2Bi3 and unexpected site preference in the coloring variant Ba2BiSb 2

AU - Ponou, Siméon

AU - Fässler, Thomas F.

PY - 2004/10/4

Y1 - 2004/10/4

N2 - The new phase Ba2Bi3 crystallizes in the W 2CoB2 structure type. Its structure contains rigorously planar anionic layers of (4.6.4.6)-(4.62)2 nets with three- and four-bonded Bi, that are separated by Ba atoms. An unexpected site preference is observed in the coloring variant Ba2BiSb2 with Sb occupying only the three-bonded sites. The nonclassical bonding in the anionic network can be rationalized from a reformulation of the Zintl concept as (Ba2+)2-[Bi3]3-(e-). Bonding distances suggest that the extra electron fills Bi-Bi antibonding states. The densities of states obtained from TB-LMTO-ASA calculations show metallic character for both compounds.

AB - The new phase Ba2Bi3 crystallizes in the W 2CoB2 structure type. Its structure contains rigorously planar anionic layers of (4.6.4.6)-(4.62)2 nets with three- and four-bonded Bi, that are separated by Ba atoms. An unexpected site preference is observed in the coloring variant Ba2BiSb2 with Sb occupying only the three-bonded sites. The nonclassical bonding in the anionic network can be rationalized from a reformulation of the Zintl concept as (Ba2+)2-[Bi3]3-(e-). Bonding distances suggest that the extra electron fills Bi-Bi antibonding states. The densities of states obtained from TB-LMTO-ASA calculations show metallic character for both compounds.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 20

ER -

Nonclassical bonding in the novel structure of Ba₂Bi₃ and unexpected site preference in the coloring variant Ba₂BiSb ₂

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