Chromium Environment within Cr-Doped Silico-Aluminophosphate Molecular Sieves from Spin Density Studies

<strong>Data type</strong>: Experimental spectroscopic measurements, Computer Simulation and Analysis Files are with filename extensions: <strong>DSC</strong>, <strong>DTA</strong>, <strong>xrdml</strong>, <strong>ASC</strong>, <strong>m</strong>, <strong>out</strong>, <strong>xyz</strong>, and <strong>f34</strong>. Information on <strong>origin of the data</strong>: EPR spectroscopic measurements with filename extensions <strong>DSC</strong> and <strong>DTA</strong> EPR spectroscopic simulation and analyses with filename extension<strong> m</strong> XRD measurements with filename extensions <strong>xrdml</strong> or <strong>ASC</strong> Periodic DFT computations with(out) filename extensions <strong>out </strong>and <strong>f34 </strong>in ASCII format Molecular cluster DFT computations with filename extensions <strong>in</strong> and <strong>out</strong> in ASCII form X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. Q-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker. Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code. Molecular cluster DFT computations were generated using the ORCA (v4.2.1) code. Files in <strong>PARACAT_WP4_20210415_01_CW</strong> folder includes X-band CW-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data of the same name. Files in <strong>PARACAT_WP4_20210415_02_Pulse</strong> folder includes Q-band Pulsed-EPR spectroscopic measurements and computer simulations/analyses, original data are in DTA/DSC formats; files in m format were used to process the data of the same name. Files in <strong>PARACAT_WP4_20210415_03_XRD</strong> folder includes XRD measurement, original data is in .xrdml format. The pattern was saved as ASCII file in .ASC format. Files in <strong>PARACAT_WP4_20210415_04_CRYSTAL</strong> folder includes periodic DFT computation inputs and outputs in ASCII format Files in <strong>PARACAT_WP4_20210415_05_ORCA </strong>folder includes molecular cluster DFT computation inputs and outputs in ASCII format specialized abbreviations: <strong>EPR</strong> – Electron Paramagnetic Resonance, <strong>CW</strong> – Continuous Wave EPR, <strong>ESE</strong> – Electron Spin Echo detected EPR, <strong>HYSCORE </strong>– HYperfine Sublevel CORrelation spectroscopy, <strong>XRD</strong> – X-Ray Diffraction, <strong>DFT</strong> – Density Functional Theory definitions of variables: <strong>Magnetic field, Temperature, 2θ</strong> units of measurement: <strong>Gauss (G), K, degree (°)</strong> Abbreviations: <strong>X/Q </strong>are data relate to EPR spectra measured at X-band (9.5 GHz) or Q-band (33.8 GHz) microwave frequency. Abbreviations: <strong>As/Cal/CrV</strong> are CW-EPR spectra of as-synthesized, calcined sample, calcined sample focus on CrV field range. Abbreviations: <strong>ESE/4p/6p</strong> are data relate to pulse EPR of ESE, 4-pulse HYSCORE, and 6-pulse HYSCORE measurements on the calcined sample. Abbreviations: numbers <strong>N </strong>in the pulse EPR data are related to the interpulse delay τ used in the measurements. Abbreviations: <strong>Sim </strong>are relate to the computer simulations of the EPR spectra Abbreviations: <strong>XRDCal </strong>are XRD data on calcined sample Abbreviations: <strong>NS/FS/SS</strong> are data relate to DFT computation of Si distribution models: Near-Si pair, Far-Si pair, and Split-Si pair. Periodic DFT computations with filename extension <strong>.f34</strong> include structural/symmetry information of optimized structure. Molecular cluster DFT computations with filename extension <strong>.in/.out/.xyz </strong>are inputs, outputs, and structure of cluster models. Abbreviations: <strong>GM</strong> are inputs (without filename extension) and outputs <strong>(.out)</strong> related to periodic DFT computations involving geometric optimization Abbreviations: <strong>AlWF </strong>are inputs (without filename extension) and outputs <strong>(.out)</strong> related to periodic DFT computations involve computing Al periodic wave-function for further hyperfine coupling computations. Abbreviations: <strong>AlHF</strong> are inputs (without filename extension) and outputs <strong>(.out)</strong> relate to periodic DFT computations involve computing Al hyperfine couplings.