Investigating new photoactive ferroelectrics using dynamic X-ray diffraction techniques - data

This dataset contains crystallographic information files (CIFs) for the single-crystal X-ray data detailed in the PhD thesis "Investigating new photoactive ferroelectrics using dynamic X-ray diffraction techniques", by Joshua J. Morris and submitted for examination in 2024.

Compounds [1] to [5] were designed and investigated for their potential to display photoinduced energy generation. All materials are hybrid organic-inorganic crystalline solids that are display interesting switching properties in response to the application of electric field, temperature and light and this thesis details their synthesis, crystallization and characterisation by a variety of solid-state analytical techniques including novel in-situ single-crystal X-ray diffraction measurements under the application of high electric field and visible / IR light irradiation (photocrystallographic studies).

Intermediates [7a], [8a], [9a] and [10a] were synthesized according to a literature procedure and single crystal X-ray structures collected at 150K were collected to characterize the products.

A description of the crystal structure in each CIF is provided below:

[1]GS.cif = ground state single crystal X-ray structure of compound [1] = [(NH2)2CH][NaFe(CN)5(NO)]·H2O collected at 100 K in the dark.

[1]MS1.cif = single crystal X-ray structure of compound [1] = [(NH2)2CH][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes at 100 K.

[1]MS2.cif = single crystal X-ray structure of compound [1] = [(NH2)2CH][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for 90 minutes followed by infrared LEDs for 30 minutes at 100K.

[1] RT 40kV.cif = single crystal X-ray structure of compound [1] = [(NH2)2CH][NaFe(CN)5(NO)]·H2O collected at room temperature whilst mounted in a specialist electric field cell, under an applied electric field of +40 kV/cm.

[1] 100K 40kV.cif = single crystal X-ray structure of compound [1] = [(NH2)2CH][NaFe(CN)5(NO)]·H2O slow cooled to 100 K whilst mounted in a specialist electric field cell and under an applied electric field of +40 kV/cm.

[1] 100 K 0kV.cif = single crystal X-ray structure of compound [1] = [(NH2)2CH][NaFe(CN)5(NO)]·H2O slow cooled to 100 K whilst mounted in a specialist electric field cell and no applied field (i.e. 0 kV/cm).

[2] GS.cif = ground state single crystal X-ray structure of compound [2] = [(CH3NH3][NaFe(CN)5(NO)]·H2O collected at 100 K in the dark.

[2] MS1.cif = crystal structure of compound [2] = [(CH3NH3][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes at 100 K.

[2] MS2.cif = crystal structure of compound [2] = [(CH3NH3][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes followed by infrared LEDs for 60 minutes at 100 K.

[2] RT.cif = crystal structure of compound [2] = [(CH3NH3][NaFe(CN)5(NO)]·H2O collected at room temperature.

[3] GS.cif = ground state single crystal X-ray structure of compound [3] = [(CH3)2NH2][NaFe(CN)5(NO)]·H2O collected at 100 K in the dark.

[3] MS1.cif = crystal structure of compound [3] = [(CH3)2NH2][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes at 100 K.

[3] MS2.cif = crystal structure of compound [3] = [(CH3)2NH2][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes followed by infrared LEDs for a period of 60 minutes at 100 K.

[3] RT.cif = crystal structure of compound [3] = [(CH3)2NH2][NaFe(CN)5(NO)]·H2O at room temperature.

[3] 410K 0kV.cif = crystal structure of compound [3] = [(CH3)2NH2][NaFe(CN)5(NO)]·H2O at 410 K with no electric field applied (0 kV/cm)

[3] 410K -60kV.cif = crystal structure of compound [3] = [(CH3)2NH2][NaFe(CN)5(NO)]·H2O at 410 K with -60 kV/cm electric field applied.

[4] GS.cif = ground state single crystal X-ray structure of compound [4] = [(CH3)3NH][NaFe(CN)5(NO)]·H2O collected at 100 K in the dark.

[4] MS1.cif = crystal structure of compound [4] = [(CH3)3NH][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes at 100 K.

[4] MS2.cif = crystal structure of compound [4] = [(CH3)3NH][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes followed by infrared LEDs for a period of 60 minutes at 100 K.

[5] GS.cif = ground state single crystal X-ray structure of compound [5] = [(CH3)4N][NaFe(CN)5(NO)]·H2O collected at 100 K in the dark.

[5] MS1.cif = crystal structure of compound [5] = [(CH3)4N][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes at 100 K.

[5] MS2.cif = crystal structure of compound [5] = [(CH3)4N][NaFe(CN)5(NO)]·H2O collected at 100 K after illumination with green LEDs for a period of 90 minutes followed by infrared LEDs for a period of 60 minutes at 100 K.

[7a] [MA]2[KFe(CN)6].cif = crystal structure of known intermediate 7a collected at 150 K.

[8a] [DiMA]2[KFe(CN)6].cif = crystal structure of known intermediate 8a collected at 150 K.

[9a] [TriMA]2[KFe(CN)6].cif = crystal structure of known intermediate 9a collected at 150 K.

[10a] [TetraMA]2[KFe(CN)6].cif = crystal structure of known intermediate 10a collected at 150 K.

Joshua Morris' thesis is available at https://orca.cardiff.ac.uk/id/eprint/170638