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_4335951
_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         '(Li1 1+)2, (Mn1 2+), (S O4 2-)2'
_chemical_formula_structural     'Li2 Mn1 (S O4)2'
_chemical_formula_sum            'Li2 Mn O8 S2'
_chemical_formula_weight         260.96
_chemical_melting_point_gt       600
_chemical_name_common            'marinite manganese'
_chemical_name_structure_type    marinite
_chemical_name_systematic        'lithium manganese sulphate'
_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                 121.2263(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.99198(5)
_cell_length_b                   8.33959(8)
_cell_length_c                   8.86140(8)
_cell_measurement_temperature    298
_cell_volume                     315.464(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Brucker D8'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54060
_diffrn_source                   Cu
_exptl_crystal_density_diffrn    2.747
_pd_char_colour                  white
_pd_instr_location
'LRCS,UPJV,33 Rue St Leu,80039 Amiens cedex,France'
_pd_meas_2theta_range_inc        0.011838
_pd_meas_2theta_range_max        119.99870
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        9293
_pd_proc_2theta_range_inc        0.011838
_pd_proc_2theta_range_max        120.0347
_pd_proc_2theta_range_min        10.0360
_pd_proc_ls_prof_R_factor        1.9158
_pd_proc_ls_prof_wR_expected     0.9205
_pd_proc_ls_prof_wR_factor       2.7554
_pd_proc_wavelength              1.54060
_refine_ls_goodness_of_fit_all   9.64
_refine_ls_number_parameters     35
_refine_ls_number_reflns         987
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.3092
_cod_data_source_file            ic401280e_si_003.cif
_cod_data_source_block           Li2MnSO42
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Li2 Mn1 O8 S2'
_cod_database_code               4335951
_cod_database_fobs_code          4335951
_pd_proc_ls_prof_cr_factor       14.5247
_pd_proc_ls_prof_cwr_factor      11.7549
_pd_proc_ls_prof_cwr_expected    3.9270
_pd_proc_ls_prof_chi2            8.9604
_pd_proc_ls_prof_echi2           9.5424
_pd_proc_wavelength_1            1.54056
_pd_proc_wavelenght_2            1.54439