Comparison of trigonal B2O3 structures with high and low space-group symmetry

Mazharul M. Islam; Thomas Bredow; Christian Minot

doi:10.1016/j.cplett.2005.11.037

Comparison of trigonal B₂O₃ structures with high and low space-group symmetry

Mazharul M. Islam, Thomas Bredow, Christian Minot

Department of Chemistry

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

26 Citations (SciVal)

Abstract

The geometrical, energetic and electronic properties of the low-pressure trigonal phase of B₂O₃ are studied theoretically at density functional theory level. Different methods and types of basis sets are used and the corresponding results are compared for two previously proposed structures with space group symmetries P3₁21 and P3₁. Based on the comparison of calculated and experimental structure parameters, and the calculated lattice energies of the two structures, it is concluded that the ground-state structure of B₂O₃ has P3₁21 symmetry. This is in agreement with a recent analysis of the spectroscopic data.

Original language	English
Pages (from-to)	565-568
Number of pages	4
Journal	Chemical Physics Letters
Volume	418
Issue number	4-6
Early online date	1 Dec 2005
DOIs	https://doi.org/10.1016/j.cplett.2005.11.037
Publication status	Published - 6 Feb 2006

Funding

This work was supported by the State of Niedersachsen, Germany, by a ‘Georg Christoph Lichtenberg’ fellowship (M.M. Islam).

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2005.11.037

Cite this

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title = "Comparison of trigonal B2O3 structures with high and low space-group symmetry",

abstract = "The geometrical, energetic and electronic properties of the low-pressure trigonal phase of B2O3 are studied theoretically at density functional theory level. Different methods and types of basis sets are used and the corresponding results are compared for two previously proposed structures with space group symmetries P3121 and P31. Based on the comparison of calculated and experimental structure parameters, and the calculated lattice energies of the two structures, it is concluded that the ground-state structure of B2O3 has P3121 symmetry. This is in agreement with a recent analysis of the spectroscopic data.",

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AB - The geometrical, energetic and electronic properties of the low-pressure trigonal phase of B2O3 are studied theoretically at density functional theory level. Different methods and types of basis sets are used and the corresponding results are compared for two previously proposed structures with space group symmetries P3121 and P31. Based on the comparison of calculated and experimental structure parameters, and the calculated lattice energies of the two structures, it is concluded that the ground-state structure of B2O3 has P3121 symmetry. This is in agreement with a recent analysis of the spectroscopic data.

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