EPR of a hydrogen/double-lithium centre in ?-quartz

Lees, Nicholas S.; Walsby, Charles J.; Williams, James; Weil, John A.; Claridge, R.F.C.

doi:10.1007/s00269-003-0302-x

Cited by 12 publications

(10 citation statements)

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“…It was shown that the absorption bands near 450 and 630 nm are associated with the smoky colour induced by ionizing radiation and the electron paramagnetic resonance (EPR) signal of this center [9,10]. A rather complex defect involving a hole trapped in an oxygen ion, adjacent to a silicon vacancy, charge compensated by a proton H + and two Li + ions, was also reported [11]. This defect was labeled as [HLi 2 O 4 ] 0 .…”

Section: Introductionmentioning

confidence: 90%

Correlating the TL response of γ-irradiated natural quartz to aluminum and hydroxyl point defects

Souza¹,

Guzzo²,

Khoury³

2010

Journal of Luminescence

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Section: Introductionmentioning

confidence: 90%

Correlating the TL response of γ-irradiated natural quartz to aluminum and hydroxyl point defects

Souza¹,

Guzzo²,

Khoury³

2010

Journal of Luminescence

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“…This defect consists of a proton bound on a regular O 2ion of the SiO 4 tetrahedron (Weil, 1984(Weil, , 1993 Nuttall and Weil, 1980;Lin et al, 1994;Lees et al, 2003;Jollands et al, 2020 S1; Lees et al, 2003).…”

Section: Point Defects In Quartzmentioning

confidence: 99%

Mineralogy and mineral chemistry of quartz: A review

Götze

Pan

Müller

2021

MinMag

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“…H+ and Li+) not associated with Al3+ (e.g. atomic H and Li,H0 and Li0, Weil, 1984Weil, , 2000Lees et al, 2003). Of these, atomic H and Li in quartz have been suggested as forming from the [AlO4/H+]0 and [AlO4/Li+]0 defects during irradiation.…”

Section: Crystal-chemical Controls On the Uptake O F Al In Quartzmentioning

confidence: 99%

Theoretical calculations of [AlO₄/M⁺]⁰ defects in quartz and crystal-chemical controls on the uptake of Al

Botis¹,

Pan²

2009

Mineral. mag.

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The [AlO4/M+]0 (where M = H, Li, Na and K) defects in α-quartz have been investigated by ab initio calculations at the density functional theory (DFT) level, using the CRYSTAL06 code, 72-atom supercells, and all-electron basis sets. Our DFT calculations yielded substantially improved results than previous cluster calculations with minimal basis sets. For example, the [AlO4/M+(a<)]0 defects with M = H, Li and Na have been shown to be more stable than their [AlO4/M+(a>)]0 structural analogues (where a> and a< denote the location of the charge-compensating ion on the long-bond and short-bond side respectively), correctly predicting the common occurrence of paramagnetic [AlO4/M+(a>)]+ centres. In addition, the [AlO4/K+]0 defects have been investigated for the first time and are shown to be stable in quartz. Moreover, our calculations confirm previous suggestions that incorporation of the [AlO4/M+]0 defects results in significant structural relaxations that extend at least to the nearest Si atoms and give Li—O and Na—O bond distances in better agreement with the experimentally obtained values. The present theoretical results on the [AlO4/M+]0 defects provide a more complete picture for the coupled Al3+—M+ substitutions and hence new insights into crystal-chemical controls on the uptake of Al in quartz.

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EPR of a hydrogen/double-lithium centre in ?-quartz

Cited by 12 publications

References 0 publications

Correlating the TL response of γ-irradiated natural quartz to aluminum and hydroxyl point defects

Correlating the TL response of γ-irradiated natural quartz to aluminum and hydroxyl point defects

Mineralogy and mineral chemistry of quartz: A review

Theoretical calculations of [AlO₄/M⁺]⁰ defects in quartz and crystal-chemical controls on the uptake of Al

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EPR of a hydrogen/double-lithium centre in ?-quartz

Cited by 12 publications

References 0 publications

Correlating the TL response of γ-irradiated natural quartz to aluminum and hydroxyl point defects

Correlating the TL response of γ-irradiated natural quartz to aluminum and hydroxyl point defects

Mineralogy and mineral chemistry of quartz: A review

Theoretical calculations of [AlO4/M+]0 defects in quartz and crystal-chemical controls on the uptake of Al

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Product

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Theoretical calculations of [AlO₄/M⁺]⁰ defects in quartz and crystal-chemical controls on the uptake of Al