The 8Li+ site in α-Al2O3: Supplemental material

Supplemental material for The ⁸Li⁺ site in α-Al₂O₃

W.A. MacFarlane,^1,2,3 J.K. Shenton,^4,* Z. Salman,⁵ A. Chatzichristos,^2,6,7 D.L. Cortie,⁸ M. Dehn,^2,6 D. Fujimoto,^2,3,6 V.L. Karner,^1,3,5 R.F. Kiefl,^2,3,6 D. Koumoulis,⁹ C.D.P. Levy,³ R.M.L. McFadden,^1,2,3 I. McKenzie,^3,10,11 G.D. Morris,³ M.R. Pearson,³ M. Stachura,³ J.O. Ticknor^1,2

¹Chemistry Department, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada; ²Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada; ³Triumf, Vancouver, BC, V6T 2A3 Canada; ⁴Scientific Computing Department, Science & Technology Facilities Council, Rutherford Appleton Laboratory, Didcot OX11 0QX, United Kingdom; ⁵Laboratory for Muon Spin Spectroscopy, Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland; ⁶Department of Physics and Astronomy, University of British Columbia, Vancouver, BC, V6T 1Z1, Canada; ⁷Physics Department, Khalifa University, United Arab Emirates; ⁸Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales 2234, Australia; ⁹Center for Applied Energy Research, University of Kentucky, Lexington, KY 40511, USA ;¹⁰Department of Chemistry, Simon Fraser University, Burnaby, BC, V5A 1S6, Canada; ¹¹Department of Physics and Astronomy, University of Waterloo, Waterloo, Ontario, N2L 3G1, Canada

^*For queries about the supplemental material in this repository contact J. Kane Shenton.

In these notebooks we provide supplemental material for our work on understanding the site of ⁸Li⁺ in α-Al₂O₃, in the context of β-NMR experiments. Specifically, we provide additional information about the density functional theory calculations as well as providing the structure files for the candidate configurations.

The following notebooks are provided:

• Candidate_sites.ipynb Containing a summary of the calculated EFG tensors and local environment of the Li ion in the configurations described in the paper.

• Convergence.ipynb Containing information on various tests for convergence of the DFT parameters.

• Pristine_Al2O3.ipynb Containing a summary of the calculations for pristine α-Al₂O₃, including a comparison with experimental ²⁷Al EFG measurements.

• Zero_point_motion.ipynb A summary of a series of calculations exploring the energy and EFG tensor landscape around the equilibrium octahedral interstitial Li site in α-Al₂O₃.