Remote and automated high-throughput powder diffraction measurements enabled by a robotic sample changer at SSRL beamline 2-1

The general-purpose powder diffraction beamline at Stanford Synchrotron Radiation Lightsource (SSRL) is described. The latest developments at the beamline, including the implementation of a robotic sample changer for mail-in operations, are discussed and several datasets measured from this setup are included for reference.

. The included refinements are not meant to be considered as final, these have been refined to basic structural models to give an overall impression of the data quality.
Further improvements to the Rietveld refinement models are very possible.Similarly, the CIF output is not intended to be comprehensive, but of sufficient detail to enable easy plotting of the refinement result and the resulting structures.Plots of the Rietveld refinements performed in TOPAS-Academic are shown in Figures S1-S13.

Figure S1
Figure S1 Rietveld refined data for sample BL21Robot_0001, lanthanum hexaboride powder.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S2
Figure S2 Rietveld refined data for sample BL21Robot_0002, α-quartz.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S3
Figure S3 Rietveld refined data for sample BL21Robot_0003, zinc sulfide phosphor powder.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S4
Figure S4 Rietveld refined data for sample BL21Robot_0047, platinum (II) bis(acetylacetonate) diluted with diamond powder.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S5
Figure S5 Rietveld refined data for sample BL21Robot_0093, rhenium metal diluted with diamond powder.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S6
Figure S6 Rietveld refined data for sample BL21Robot_0188, erbium (III) oxide diluted with diamond powder.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S7
Figure S7 Rietveld refined data for sample BL21Robot_0911, lithium carbonate powder.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S8
Figure S8 Rietveld refined data for sample BL21Robot_0912, manganese (II) oxide.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S9
Figure S9 Rietveld refined data for sample BL21Robot_0913, manganese (III) oxide with minor impurities of β-MnO2 and Mn3O4.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S10
Figure S10 Rietveld refined data for sample BL21Robot_0916, iron (III) oxide with minor impurity of iron oxide-hydroxide.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S11 Figure S12
Figure S11 Rietveld refined data for sample BL21Robot_0919, antimony (III) oxide.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Figure S13
Figure S13 Rietveld refined data for sample BL21Robot_0933, chromium (III) oxide.Measured data are shown as blue crosses, calculated pattern in red with the difference shown below in grey.Tick marks indicate allowed peak positions.

Table S1 Table S2
List of example data sets measured using the automated data collection strategy and the robotic sample changer: TARietveld refinements were done in TOPAS-Academic v6 (unless otherwise noted) and output generated using the pdCIF macros developed by Matthew Rowles 19 .Refinement data are plotted using the pdCIFplotter program