Vibrational property study of SrGa2H2 and BaGa 2H2 by inelastic neutron scattering and first principles calculations

Myeong H. Lee; Michael J. Evans; Luke L. Daemen; Otto F. Sankey; Ulrich Häussermann

doi:10.1021/ic7019318

Vibrational property study of SrGa₂H₂ and BaGa ₂H₂ by inelastic neutron scattering and first principles calculations

Myeong H. Lee, Michael J. Evans, Luke L. Daemen, Otto F. Sankey, Ulrich Häussermann

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Abstract

Vibrational properties of the gallium hydrides SrGa₂H ₂ and BaGa₂H₂ have been investigated by means of inelastic neutron scattering (INS) and first-principles calculations. The compounds contain Ga-H units being part of a two-dimensional polyanionic layer, [(GaH)(GaH)]^2-. The INS spectra are composed of dispersed internal Ga-H bending and stretching modes at frequencies above 600 cm^-1 and external lattice modes at frequencies below 220 cm^-1. Frequencies of the internal modes are not susceptible to the metal countercation, indicating a strong integrity of the polyanionic layer as a building unit in the structures of SrGa₂H₂ and BaGa₂H₂. The Ga-H stretching modes have frequencies between 1200 and 1400 cm^-1, which is very low compared to molecular gallium hydrides. The weak Ga-H bond in SrGa₂H₂ and BaGa₂H₂ is balanced by Sr(Ba)-H interactions.

Original language	English
Pages (from-to)	1496-1501
Number of pages	6
Journal	Inorganic Chemistry
Volume	47
Issue number	5
DOIs	https://doi.org/10.1021/ic7019318
State	Published - Mar 3 2008
Externally published	Yes

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title = "Vibrational property study of SrGa2H2 and BaGa 2H2 by inelastic neutron scattering and first principles calculations",

abstract = "Vibrational properties of the gallium hydrides SrGa2H 2 and BaGa2H2 have been investigated by means of inelastic neutron scattering (INS) and first-principles calculations. The compounds contain Ga-H units being part of a two-dimensional polyanionic layer, [(GaH)(GaH)]2-. The INS spectra are composed of dispersed internal Ga-H bending and stretching modes at frequencies above 600 cm-1 and external lattice modes at frequencies below 220 cm-1. Frequencies of the internal modes are not susceptible to the metal countercation, indicating a strong integrity of the polyanionic layer as a building unit in the structures of SrGa2H2 and BaGa2H2. The Ga-H stretching modes have frequencies between 1200 and 1400 cm-1, which is very low compared to molecular gallium hydrides. The weak Ga-H bond in SrGa2H2 and BaGa2H2 is balanced by Sr(Ba)-H interactions.",

author = "Lee, {Myeong H.} and Evans, {Michael J.} and Daemen, {Luke L.} and Sankey, {Otto F.} and Ulrich H{\"a}ussermann",

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T1 - Vibrational property study of SrGa2H2 and BaGa 2H2 by inelastic neutron scattering and first principles calculations

AU - Lee, Myeong H.

AU - Evans, Michael J.

AU - Daemen, Luke L.

AU - Sankey, Otto F.

AU - Häussermann, Ulrich

PY - 2008/3/3

Y1 - 2008/3/3

N2 - Vibrational properties of the gallium hydrides SrGa2H 2 and BaGa2H2 have been investigated by means of inelastic neutron scattering (INS) and first-principles calculations. The compounds contain Ga-H units being part of a two-dimensional polyanionic layer, [(GaH)(GaH)]2-. The INS spectra are composed of dispersed internal Ga-H bending and stretching modes at frequencies above 600 cm-1 and external lattice modes at frequencies below 220 cm-1. Frequencies of the internal modes are not susceptible to the metal countercation, indicating a strong integrity of the polyanionic layer as a building unit in the structures of SrGa2H2 and BaGa2H2. The Ga-H stretching modes have frequencies between 1200 and 1400 cm-1, which is very low compared to molecular gallium hydrides. The weak Ga-H bond in SrGa2H2 and BaGa2H2 is balanced by Sr(Ba)-H interactions.

AB - Vibrational properties of the gallium hydrides SrGa2H 2 and BaGa2H2 have been investigated by means of inelastic neutron scattering (INS) and first-principles calculations. The compounds contain Ga-H units being part of a two-dimensional polyanionic layer, [(GaH)(GaH)]2-. The INS spectra are composed of dispersed internal Ga-H bending and stretching modes at frequencies above 600 cm-1 and external lattice modes at frequencies below 220 cm-1. Frequencies of the internal modes are not susceptible to the metal countercation, indicating a strong integrity of the polyanionic layer as a building unit in the structures of SrGa2H2 and BaGa2H2. The Ga-H stretching modes have frequencies between 1200 and 1400 cm-1, which is very low compared to molecular gallium hydrides. The weak Ga-H bond in SrGa2H2 and BaGa2H2 is balanced by Sr(Ba)-H interactions.

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U2 - 10.1021/ic7019318

DO - 10.1021/ic7019318

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 5

ER -

Vibrational property study of SrGa₂H₂ and BaGa ₂H₂ by inelastic neutron scattering and first principles calculations

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