Calculating temperature-dependent X-ray structure factors of α-quartz with an extensible Python 3 package

Sutter, J.P.; Pittard, J.; Filik, J.; Baron, A.Q.R.

doi:10.1107/S1600576722005945

Journal of Applied Crystallography Journal of Applied
Crystallography

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Figure 7
Plots over temperature from 20 to 838 K for α-quartz using both anisotropic displacement ellipsoids (`anisotropic DW') and an isotropic Debye model with Debye temperature 470 K for all atoms (`isotropic DW'). DW stands for Debye–Waller. X-rays of 10 000 eV energy are used. (a) The squared magnitude of the structure factors of $[(30\overline 31)_{{\rm dextro}{\hbox{-}}z(+)}]$ and $[(30\overline 3\overline 1)_{{\rm dextro}{\hbox{-}}z(+)}]$ . (b) The squared magnitude of the structure factor of $[(30\overline 31)_{{\rm dextro}{\hbox{-}}z(+)}]$ , plotted alone to show where it drops almost to zero and then recovers. (c) The phase angle in radians of the structure factor of $[(30\overline 3\overline 1)_{{\rm dextro}{\hbox{-}}z(+)}]$ . (d) The phase angle in radians of the structure factor of $[(30\overline 31)_{{\rm dextro}{\hbox{-}}z(+)}]$ .

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 55| Part 4| August 2022| Pages 1011-1028

https://doi.org/10.1107/S1600576722005945

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