DOI: 10.15125/bath-00601
title: Data sets for the Journal of Non-Crystalline Solids X: Article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3"

description: Data sets used to prepare Figures 1-14 in the Journal of  Non-Crystalline Solids X article entitled "Pressure induced structural transformations in amorphous MgSiO_3 and CaSiO_3."  The files are labelled according to the figure numbers. The data sets were created using the methodology described in the manuscript. Each of the plots was drawn using QtGrace (https://sourceforge.net/projects/qtgrace/).  The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve. The units for each axis are identified on the plots.

Figure 1 shows the pressure-volume EOS at room temperature for amorphous and crystalline (a) MgSiO_3 and (b) CaSiO_3. 

Figure 2 shows the pressure dependence of the neutron total structure factor S_{N}(k) for amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 3 shows the pressure dependence of the neutron total pair-distribution function G_{N}(r) for amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 4 shows the pressure dependence of several D′_{N}(r) functions for amorphous MgSiO_3 measured using the D4c diffractometer. 

Figure 5 shows the pressure dependence of the Si-O coordination number in amorphous (a) MgSiO_3 and (b) CaSiO_3, the Si-O bond length in amorphous (c) MgSiO_3 and (d) CaSiO_3, and (e) the fraction of n-fold (n = 4, 5, or 6) coordinated Si atoms in these materials. 

Figure 6 shows the pressure dependence of the M-O (a) coordination number and (b) bond length for amorphous MgSiO_3 and CaSiO_3. 

Figure 7 shows the S_{N}(k) or S_{X}(k) functions for (a) MgSiO_3 and (b) CaSiO_3 after recovery from a pressure of 8.2 or 17.5 GPa.

Figure 8 shows the G_{N}(r) or G_{X}(r) functions for (a) MgSiO_3 and (b) CaSiO_3 after recovery from a pressure of 8.2 or 17.5 GPa.

Figure 9 shows the pressure dependence of the Q^n speciation for fourfold coordinated Si atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3. 

Figure 10 shows the pressure dependence in amorphous MgSiO_3 and CaSiO_3 of (a) the overall M-O coordination number and its contributions from M-BO and M-NBO connections, (b) the fractions of M-BO and M-NBO bonds, and (c) the associated M-BO and M-NBO bond distances. 

Figure 11 shows the pressure dependence of the fraction of n-fold (n = 4, 5, 6, 7, 8, or 9) coordinated M atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 12 shows the pressure dependence of the O-Si-O, Si-O-Si, Si-O-M, O-M-O and M-O-M bond angle distributions (M = Mg or Ca) for amorphous MgSiO_3 (left hand column) and CaSiO_3 (right hand column).

Figure 13 shows the pressure dependence of the q-parameter distributions for n-fold (n = 4, 5, or 6) coordinated Si atoms in amorphous (a) MgSiO_3 and (b) CaSiO_3.

Figure 14 shows the pressure dependence of the q-parameter distributions for the M atoms in amorphous MgSiO_3 (left hand column) and CaSiO_3 (right hand column).
description: The data sets were collected using the methods described in the published paper.
description: The data sets were analysed using the methods described in the published paper.
description: Figures 1 - 14 were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/).  The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.
description: Further relevant documentation may be found in the following resources.

   Salmon, P. S., Moody, G. S., Ishii, Y., Pizzey, K. J., Polidori, A., Salanne, M., Zeidler, A., Buscemi, M., Fischer, H. E., Bull, C. L., Klotz, S., Weber, R., Benmore, C. J., and MacLeod, S. G.,  2019.   Pressure induced structural transformations in amorphous MgSiO3 and CaSiO3.    Journal of Non-Crystalline Solids: X, 3, 100024.  Available from: https://doi.org/10.1016/j.nocx.2019.100024.