Synthesis, Structure, and Electrochemical Properties of K-Based Sulfates K2M2(SO4)3 with M = Fe and Cu.
Lander, Laura; Rousse, Gwenaëlle; Batuk, Dmitry; Colin, Claire V.; Dalla Corte, Daniel Alves; Tarascon, Jean-Marie; Inorganic chemistry 56 (2017) 2013–2021; doi:10.1021/acs.inorgchem.6b02526

data_4345348
_publ_section_title
;
 Synthesis, Structure, and Electrochemical Properties of K-Based Sulfates
 K2M2(SO4)3 with M = Fe and Cu.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2013
_journal_page_last               2021
_journal_paper_doi               10.1021/acs.inorgchem.6b02526
_journal_volume                  56
_journal_year                    2017
_chemical_formula_analytical     K2Fe2S3O12
_chemical_formula_moiety         K2Fe2S3O12
_chemical_formula_structural     K2Fe2S3O12
_chemical_formula_sum            'Fe2 K2 O12 S3'
_chemical_formula_weight         478.07
_chemical_name_common            Langbeinite
_chemical_name_systematic        ' ?'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.00478(3)
_cell_length_b                   10.00478(3)
_cell_length_c                   10.00478(3)
_cell_measurement_temperature    293
_cell_volume                     1001.435(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  Bruker-D8-Advance
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540560
_diffrn_source                   X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017171
_pd_meas_2theta_range_max        120.01469
_pd_meas_2theta_range_min        10.00010
_pd_meas_number_of_points        6408
_pd_proc_2theta_range_inc        0.017171
_pd_proc_2theta_range_max        119.9861
_pd_proc_2theta_range_min        9.9715
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        6.3669
_pd_proc_ls_prof_wR_expected     7.3203
_pd_proc_ls_prof_wR_factor       8.7739
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     57
_refine_ls_number_reflns         605
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.4194
_cod_data_source_file            ic6b02526_si_002.cif
_cod_data_source_block           K2Fe2S3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1001.433(6)
_cod_original_formula_sum        K2Fe2S3O12
_cod_database_code               4345348
_pd_proc_ls_prof_cr_factor       11.8166
_pd_proc_ls_prof_cwr_factor      13.4849
_pd_proc_ls_prof_cwr_expected    11.2508
_pd_proc_ls_prof_chi2            1.4366
_pd_proc_ls_prof_echi2           1.4522