Electronic structure and oxygen bonding in CaSiO3 silicate

Nan Jiang; J. D. Denlinger; John Spence

doi:10.1088/0953-8984/15/32/312

Electronic structure and oxygen bonding in CaSiO₃ silicate

Nan Jiang, J. D. Denlinger, John Spence

Research output: Contribution to journal › Article

16 Scopus citations

Abstract

Bonding of the bridging oxygen (BO) and non-bridging oxygen (NBO) sites in the CaSiO₃ silicate is studied using soft x-ray emission, absorption and electron energy-loss spectroscopy of the oxygen K edge. Comparisons with APW + 1o calculations are discussed, showing that this method can be applied successfully to silicates, which have large unit cells. Several specific features due to BO and NBO atoms in the density of states are reproduced by the calculations. The bonding in CaSiO₃ is also examined using electron density maps. Our analysis of deformation electron density maps supports the idea that the NBO to Si bond is more ionic than the BO to Si bond.

Original language	English (US)
Pages (from-to)	5523-5533
Number of pages	11
Journal	Journal of Physics Condensed Matter
Volume	15
Issue number	32
DOIs	https://doi.org/10.1088/0953-8984/15/32/312
State	Published - Aug 20 2003

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ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics

Cite this

Jiang, N., Denlinger, J. D., & Spence, J. (2003). Electronic structure and oxygen bonding in CaSiO₃ silicate. Journal of Physics Condensed Matter, 15(32), 5523-5533. https://doi.org/10.1088/0953-8984/15/32/312

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AU - Spence, John

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N2 - Bonding of the bridging oxygen (BO) and non-bridging oxygen (NBO) sites in the CaSiO3 silicate is studied using soft x-ray emission, absorption and electron energy-loss spectroscopy of the oxygen K edge. Comparisons with APW + 1o calculations are discussed, showing that this method can be applied successfully to silicates, which have large unit cells. Several specific features due to BO and NBO atoms in the density of states are reproduced by the calculations. The bonding in CaSiO3 is also examined using electron density maps. Our analysis of deformation electron density maps supports the idea that the NBO to Si bond is more ionic than the BO to Si bond.

AB - Bonding of the bridging oxygen (BO) and non-bridging oxygen (NBO) sites in the CaSiO3 silicate is studied using soft x-ray emission, absorption and electron energy-loss spectroscopy of the oxygen K edge. Comparisons with APW + 1o calculations are discussed, showing that this method can be applied successfully to silicates, which have large unit cells. Several specific features due to BO and NBO atoms in the density of states are reproduced by the calculations. The bonding in CaSiO3 is also examined using electron density maps. Our analysis of deformation electron density maps supports the idea that the NBO to Si bond is more ionic than the BO to Si bond.

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10.1088/0953-8984/15/32/312