First-principles modeling of X-ray absorption spectra enlightens the processes of scandium sequestration by iron oxides

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HAL Id: hal-02945509

https://hal.sorbonne-universite.fr/hal-02945509

Submitted on 22 Sep 2020

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Mathieu Chassé, Marc Blanchard, Delphine Cabaret, Amélie Juhin, Delphine Vantelon, Georges Calas

To cite this version:

Mathieu Chassé, Marc Blanchard, Delphine Cabaret, Amélie Juhin, Delphine Vantelon, et al.. First- principles modeling of X-ray absorption spectra enlightens the processes of scandium sequestration by iron oxides. American Mineralogist, Mineralogical Society of America, 2020, 105 (7), pp.1099-1103.

�10.2138/am-2020-7308�. �hal-02945509�

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Goethite Interatomic distances (Å)

Oxygen neighbor Fe–O Sc–O (isolated) Difference relative to Fe–O distances (%)

O1 1.90 2.03 6.84

O2 1.98 2.07 4.55

O3 1.98 2.07 4.55

O4 2.12 2.16 1.89

O5 2.12 2.16 1.89

O6 2.14 2.15 0.47

Hematite Interatomic distances (Å)

Oxygen neighbor Fe–O Sc–O (isolated) Difference relative to Fe–O distances (%)

O1 1.93 2.04 5.70

O2 1.93 2.04 5.70

O3 1.93 2.04 5.70

O4 2.14 2.17 1.40

O5 2.14 2.17 1.40

O6 2.14 2.17 1.40

Table S1

Page 1

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Sc–O (paired) Difference relative to Fe–O distances (%)

2.03 6.40

2.04 2.94

2.08 4.81

2.16 1.85

2.15 0.47

Sc–O (paired) Difference relative to Fe–O distances (%)

2.03 5.18

2.19 2.34

Page 2

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Goethite Sc-substituted goethite (isolated) Sc-substituted goethite (paired)

39459.87 40037.77 40615.77

Hematite Sc-substituted hematite (isolated) Sc–substituted hematite (paired)

67718.57 68296.14 68873.69

Table S2

Total energy (eV)

Page 1

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