Powder Diffraction Data for Pure KHP
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1 Powder Diffraction Data for Pure KHP This is the simple example template containing only headers for each report item and the bookmarks. The invisible bookmarks are indicated by text between brackets. Modify it according to your own needs and standards. Measurement Conditions: (Bookmark 1) Dataset Name outside work2_749 File name C:\X'Pert Data\outside work2_749.xrdml Sample Identification Pure Potassium Hydrogen phalate (KHP) Measurement Date / Time 8/31/2007 3:09:10 PM Operator Central Electrochem Raw Data Origin XRD measurement (*.XRDML) Scan Axis Gonio Start Position [ 2Th.] End Position [ 2Th.] Step Size [ 2Th.] Scan Step Time [s] Scan Type Continuous PSD Mode Scanning PSD Length [ 2Th.] 2.12 Offset [ 2Th.] Divergence Slit Type Fixed Divergence Slit Size [ ] Specimen Length [mm] Measurement Temperature [ C] Anode Material Cu K-Alpha1 [Å] K-Alpha2 [Å] K-Beta [Å] K-A2 / K-A1 Ratio Generator Settings 30 ma, 40 kv Diffractometer Type Diffractometer Number 0 Goniometer Radius [mm] Dist. Focus-Diverg. Slit [mm] Incident Beam Monochromator No Spinning No Main Graphics, Analyze View: (Bookmark 2)
2 Counts outside work2_ Position [ 2Theta] Peak List: (Bookmark 3) Pos. [ 2Th.] Height [cts] FWHM [ 2Th.] d-spacing [Å] Rel. Int. [%] Pattern List: (Bookmark 4)
3 Document History: (Bookmark 5) Insert Measurement: - File name = "outside work2_749.xrdml" - Modification time = "8/31/2007 3:24:11 PM" Default properties: - Measurement step axis = "None" - Internal wavelengths used from anode material: Copper (Cu) - Original K-Alpha1 wavelength = " " - Used K-Alpha1 wavelength = " " - Original K-Alpha2 wavelength = " " - Used K-Alpha2 wavelength = " " - Original K-Beta wavelength = " " - Used K-Beta wavelength = " " - Incident beam monochromator = "No" - Dist. focus to div. slit = " " - Irradiated length = " " - Spinner used = "No" - Step axis value = " " - Offset = " " - Sample length = " " - Modification time = "8/31/2007 3:24:11 PM" Interpolate Step Size: - Step Size = "Derived" - Modification time = "11/1/2004" - Modification editor = "PANalytical" Smooth: - Type of smoothing = "Polynomial" - Polynomial type = "Cubic" - Convolution range = "9" - Modification time = "8/23/2007 2:06:24 PM" Subtract Background: - Correction method = "Automatic" - Bending factor = "0" - Use smoothed input data = "Yes" - Granularity = "25" - Add to net scan = "Nothing" - Modification time = "8/2/2007 2:50:47 PM" Search Peaks: - Minimum significance = "6.00" - Minimum tip width = "0.01" - Maximum tip width = "1.00" - Peak base width = "1.50" - Method = "Minimum 2nd derivative" - Modification time = "8/31/2007 3:15:33 PM" Search Peaks: - Minimum significance = "8.00" - Minimum tip width = "0.01" - Maximum tip width = "1.00" - Peak base width = "1.50" - Method = "Minimum 2nd derivative" - Modification time = "8/31/2007 3:24:36 PM" More items (Bookmark 6)
4 More items (Bookmark 7) More items (Bookmark 8) More items (Bookmark 9) More items (Bookmark 10) More items (Bookmark 11) More items (Bookmark 12) More items (Bookmark 13) More items (Bookmark 14) More items (Bookmark 15)
5 Powder Diffraction Data for KHP Doped with 20 mol% Mg This is the simple example template containing only headers for each report item and the bookmarks. The invisible bookmarks are indicated by text between brackets. Modify it according to your own needs and standards. Measurement Conditions: (Bookmark 1) Dataset Name outside work2_582 File name C:\X'Pert Data\outside work2_582.xrdml Sample Identification KHP/20mol% Mg doping Measurement Date / Time 7/16/2007 2:54:40 PM Operator Central Electrochem Raw Data Origin XRD measurement (*.XRDML) Scan Axis Gonio Start Position [ 2Th.] End Position [ 2Th.] Step Size [ 2Th.] Scan Step Time [s] Scan Type Continuous PSD Mode Scanning PSD Length [ 2Th.] 2.12 Offset [ 2Th.] Divergence Slit Type Fixed Divergence Slit Size [ ] Specimen Length [mm] Measurement Temperature [ C] Anode Material Cu K-Alpha1 [Å] K-Alpha2 [Å] K-Beta [Å] K-A2 / K-A1 Ratio Generator Settings 30 ma, 40 kv Diffractometer Type Diffractometer Number 0 Goniometer Radius [mm] Dist. Focus-Diverg. Slit [mm] Incident Beam Monochromator No Spinning No Main Graphics, Analyze View: (Bookmark 2)
6 Counts outside work2_ Position [ 2Theta] Peak List: (Bookmark 3) Pos. [ 2Th.] Height [cts] FWHM [ 2Th.] d-spacing [Å] Rel. Int. [%] Pattern List: (Bookmark 4) Document History: (Bookmark 5) Insert Measurement: - File name = "outside work2_582.xrdml" - Modification time = "7/16/2007 4:37:16 PM" Default properties: - Measurement step axis = "None" - Internal wavelengths used from anode material: Copper (Cu) - Original K-Alpha1 wavelength = " " - Used K-Alpha1 wavelength = " " - Original K-Alpha2 wavelength = " " - Used K-Alpha2 wavelength = " " - Original K-Beta wavelength = " " - Used K-Beta wavelength = " "
7 - Incident beam monochromator = "No" - Dist. focus to div. slit = " " - Irradiated length = " " - Spinner used = "No" - Receiving slit size = " " - Step axis value = " " - Offset = " " - Sample length = " " - Modification time = "7/16/2007 4:37:16 PM" Interpolate Step Size: - Step Size = "Derived" - Modification time = "11/1/2004" - Modification editor = "PANalytical" Smooth: - Type of smoothing = "Polynomial" - Polynomial type = "Cubic" - Convolution range = "25" - Modification time = "4/5/2007 4:32:43 PM" Subtract Background: - Correction method = "Automatic" - Bending factor = "3" - Use smoothed input data = "Yes" - Granularity = "13" - Add to net scan = "Nothing" - Modification time = "5/4/2007 4:17:06 PM" Search Peaks: - Minimum significance = "8.00" - Minimum tip width = "0.01" - Maximum tip width = "1.00" - Peak base width = "1.50" - Method = "Minimum 2nd derivative" - Modification time = "7/16/2007 4:24:26 PM" More items (Bookmark 6) More items (Bookmark 7) More items (Bookmark 8) More items (Bookmark 9) More items (Bookmark 10) More items (Bookmark 11) More items (Bookmark 12) More items (Bookmark 13) More items (Bookmark 14) More items (Bookmark 15)
8 Powder Diffraction Data for KHP Doped with Mg(I) This is the simple example template containing only headers for each report item and the bookmarks. The invisible bookmarks are indicated by text between brackets. Modify it according to your own needs and standards. Measurement Conditions: (Bookmark 1) Dataset Name outside work2_156 File name C:\X'Pert Data\outside work2_156.xrdml Sample Identification KMG1(KHP doped with Mg(l)) Measurement Date / Time 8/13/ :27:14 AM Operator Central Electrochem Raw Data Origin XRD measurement (*.XRDML) Scan Axis Gonio Start Position [ 2Th.] End Position [ 2Th.] Step Size [ 2Th.] Scan Step Time [s] Scan Type Continuous PSD Mode Scanning PSD Length [ 2Th.] 2.12 Offset [ 2Th.] Divergence Slit Type Fixed Divergence Slit Size [ ] Specimen Length [mm] Measurement Temperature [ C] Anode Material Cu K-Alpha1 [Å] Generator Settings 30 ma, 40 kv Diffractometer Type Diffractometer Number 0 Goniometer Radius [mm] Dist. Focus-Diverg. Slit [mm] Incident Beam Monochromator No Spinning No Main Graphics, Analyze View: (Bookmark 2) Peak List: (Bookmark 3)
9 Counts outside work2_ Position [ 2Theta] (Copper (Cu)) Pattern List: (Bookmark 4) Pos. [ 2Th.] Height [cts] FWHM [ 2Th.] d-spacing [Å] Rel. Int. [%] Document History: (Bookmark 5) More items (Bookmark 6)
10 More items (Bookmark 7) More items (Bookmark 8) More items (Bookmark 9) More items (Bookmark 10) More items (Bookmark 11) More items (Bookmark 12) More items (Bookmark 13) More items (Bookmark 14) More items (Bookmark 15)
11 Powder Diffraction Data for KHP Doped with Hg This is the simple example template containing only headers for each report item and the bookmarks. The invisible bookmarks are indicated by text between brackets. Modify it according to your own needs and standards. Measurement Conditions: (Bookmark 1) Dataset Name outside work2_155 File name C:\X'Pert Data\outside work2_155.xrdml Sample Identification KHG(KHP doped with Hg) Measurement Date / Time 8/13/ :10:38 AM Operator Central Electrochem Raw Data Origin XRD measurement (*.XRDML) Scan Axis Gonio Start Position [ 2Th.] End Position [ 2Th.] Step Size [ 2Th.] Scan Step Time [s] Scan Type Continuous PSD Mode Scanning PSD Length [ 2Th.] 2.12 Offset [ 2Th.] Divergence Slit Type Fixed Divergence Slit Size [ ] Specimen Length [mm] Measurement Temperature [ C] Anode Material Cu K-Alpha1 [Å] Generator Settings 30 ma, 40 kv Diffractometer Type Diffractometer Number 0 Goniometer Radius [mm] Dist. Focus-Diverg. Slit [mm] Incident Beam Monochromator No Spinning No Main Graphics, Analyze View: (Bookmark 2) Peak List: (Bookmark 3)
12 Counts outside work2_ Position [ 2Theta] (Copper (Cu)) Pattern List: (Bookmark 4) Pos. [ 2Th.] Height [cts] FWHM [ 2Th.] d-spacing [Å] Rel. Int. [%] Document History: (Bookmark 5) More items (Bookmark 6) More items (Bookmark 7)
13 More items (Bookmark 8) More items (Bookmark 9) More items (Bookmark 10) More items (Bookmark 11) More items (Bookmark 12) More items (Bookmark 13) More items (Bookmark 14) More items (Bookmark 15)
14 Fig. S1 Cell parameter values for a KHP crystal doped with Hg(I)
15 Cell parameter values for heavy Mg-doping Single crystal XRD instrument generated values
16
17
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