Marinite Li2M(SO4)2 (M = Co, Fe, Mn) and Li1Fe(SO4)2: Model Compounds for Super-Super-Exchange Magnetic Interactions
Marine Reynaud; Gwenaëlle Rousse; Jean-Noël Chotard; Juan Rodríguez-Carvajal; Jean-Marie Tarascon; Inorganic Chemistry 52 (2013) 10456–10466; doi:10.1021/ic401280e

data_4335950
_publ_contact_author_address
'IMPMC,UPMC,4 Place Jussieu,75252 Paris cedex 05,France'
_publ_contact_author_email       gwenaelle.rousse@upmc.fr
_publ_contact_author_name        'Dr. Gwenaelle Rousse'
_publ_section_title
;
 Marinite Li2M(SO4)2 (M = Co, Fe, Mn) and Li1Fe(SO4)2: Model Compounds for
 Super-Super-Exchange Magnetic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10456
_journal_page_last               10466
_journal_paper_doi               10.1021/ic401280e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '(Fe1 3+), (Li1 1+), (S O4 2-)2'
_chemical_formula_structural     'Fe1 Li1 (S O4)2'
_chemical_formula_sum            'Fe Li O8 S2'
_chemical_formula_weight         254.93
_chemical_name_common            delithiated_marinite
_chemical_name_structure_type    marinite
_chemical_name_systematic        'lithium iron sulphate'
_chemical_temperature_decomposition_gt 380
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2013-05-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 121.4964(12)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.79748(10)
_cell_length_b                   8.36199(17)
_cell_length_c                   7.90637(15)
_cell_measurement_temperature    298
_cell_volume                     270.447(10)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D2B diffractometer at ILL'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.59422
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D2B diffractometer at ILL'
_exptl_crystal_density_diffrn    3.131
_pd_char_colour                  grey
_pd_instr_location
'ILL,6 Rue Jules Horowitz,38042 Grenoble, France'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.89999
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        3197
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        160.0127
_pd_proc_2theta_range_min        0.2127
_pd_proc_ls_prof_R_factor        1.7443
_pd_proc_ls_prof_wR_expected     0.8546
_pd_proc_ls_prof_wR_factor       2.2794
_pd_proc_wavelength              1.594216
_refine_ls_goodness_of_fit_all   5.81
_refine_ls_number_parameters     67
_refine_ls_number_reflns         553
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.2355
_cod_data_source_file            ic401280e_si_002.cif
_cod_data_source_block           LiFeSO42
_cod_original_cell_volume        270.447(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Fe1 Li1 O8 S2'
_cod_database_code               4335950
_cod_database_fobs_code          4335950
_pd_proc_ls_prof_cr_factor       5.6552
_pd_proc_ls_prof_cwr_factor      6.3835
_pd_proc_ls_prof_cwr_expected    2.3934
_pd_proc_ls_prof_chi2            7.1135
_pd_proc_ls_prof_echi2           7.1394