Science Advances

Supplementary Materials

This PDF file includes:

  • Supplementary Text
  • Table S1. Scandium ionization energies, Ei(Sc) (45), and fluorine electron affinity, Ea(F) (49), used in eq. S28.
  • Table S2. Frozen phonon calculation of the energy change as a function of the longitudinal (ΔE) and transverse (ΔE) fluorine displacement in ScF3.
  • Table S3. Parameters of an effective potential, U(x)=12kx2+14k4x4, for the longitudinal, U(rr0r0), and transverse, U(ur0), r0 = 2.0Å fluorine displacement in ScF3.
  • Table S4. The structural parameters of ScF3 obtained from Rietveld refinements of NOMAD data showing the standard uncertainty for the lattice spacing, a (measured in Å), and the atomic mean square displacement parameters (measured in 0.01*Å2), isotropic for Sc (Uiso-Sc) and anisotropic for F (Upar-F and Uperp-F, both measured in 0.01*Å2).
  • Table S5. The structural parameters of ScF3 obtained from Rietveld refinements of NPDF data including parameters Rwp and Rp quantifying the goodness of the fit.
  • Fig. S1. Electronic band structure in ScF3.
  • Fig. S2. Effective potential of the fluorine ion in ScF3.
  • Fig. S3. Selected plots of Rietveld refinement of structural parameters in ScF3.
  • References (3755)

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