Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis

Angel, R.J.; Mazzucchelli, M.L.; Baratelli, L.; Schweinle, C.F.; Balić-Žunić, T.; Gonzalez-Platas, J.; Alvaro, M.

doi:10.1107/S2053273325002682

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

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Figure 2
The variation with pressure of the volumes of four coordination polyhedra in a silicate pyroxene mineral (Baratelli et al., 2025

) calculated with the Crystal Palace program. If error bars are not visible, then the e.s.u. is smaller than the symbol size. The lines are second-order Birch–Murnaghan equation of state fitted to the data with EosFit-GUI (Gonzalez-Platas et al., 2016

) using both the uncertainties in pressure and the polyhedral volumes as weights, with the latter calculated in the Crystal Palace program using the full covariance of the ligand coordinates and unit-cell parameters. The values of $[\chi _w^2]$ of the order of unity indicate that the e.s.u.'s calculated for these polyhedral volumes are realistic estimates.