Structural transition in KMnCrF6 - a chemically ordered magnetic ferroelectric
Christina Drathen; Takeshi Nakagawa; Wilson A. Crichton; Adrian H. Hill; Yasuo Ohishi; Serena Margadonnac; Journal of Materials Chemistry C 3 (2015) 4321–4332; doi:10.1039/C4TC02038C

data_7234194
_publ_section_title
;
 Structural transition in KMnCrF6 - a chemically ordered magnetic
 ferroelectric
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4321
_journal_page_last               4332
_journal_paper_doi               10.1039/C4TC02038C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Cr2.5 F15 K2.59 Mn2.5'
_chemical_formula_weight         653.45
_chemical_name_systematic        KMnCrF6
_space_group_IT_number           135
_space_group_name_Hall           '-P 4c 2ab'
_space_group_name_H-M_alt        'P 42/m b c'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_audit_creation_date             2012-10-07T19:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.68202(1)
_cell_length_b                   12.68202
_cell_length_c                   7.97617(1)
_cell_measurement_temperature    423
_cell_volume                     1282.8364(19)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      423
_diffrn_measurement_device_type
;
High resolution powder diffraction beamline ID31 (now ID22), ESRF
;
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39992
_exptl_crystal_colour            green
_exptl_crystal_description       polycrystalline
_exptl_crystal_preparation       'Magnetic properties'
_pd_block_id
2012-10-07T19:39|KMnCrF6_423K_P42mbc|KMnCrF6|Overall
_pd_char_colour                  green
_pd_char_particle_morphology     powder
_pd_meas_scan_method             cont
_pd_phase_name                   'P 42/m b c'
_pd_prep_cool_rate               300
_pd_prep_pressure                100
_pd_prep_temperature             1020
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        48
_pd_proc_2theta_range_min        0
_pd_proc_ls_prof_R_factor        6.33
_pd_proc_ls_prof_wR_factor       8.22
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_refine_ls_goodness_of_fit_all   1.45
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     18
_refine_ls_R_Fsqd_factor         8.26
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            J-Mater-Chem-C-2015-3-4321.cif
_cod_data_source_block           KMnCrF6_423K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (76 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (94 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1282.837(2)
_cod_original_formula_sum        'Cr2.50 F15 K2.59 Mn2.50'
_cod_database_code               7234194