#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/59/4335950.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4335950
loop_
_publ_author_name
'Marine Reynaud'
'Gwenaëlle Rousse'
'Jean-Noël Chotard'
'Juan Rodríguez-Carvajal'
'Jean-Marie Tarascon'
_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
#BEGIN Tags that were not found in dictionaries:
_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
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
S1 0.3048(2) 0.17831(10) 0.76128(13) 0.0034(2) 1.00000 Uiso S
Fe1 0.00000 0.00000 0.00000 0.00619(20) 1.00000 Uiso FE
O1 0.0455(4) 0.12752(19) 0.7997(2) 0.0088(4) 1.00000 Uiso O
O2 0.2632(4) 0.10327(19) 0.5854(2) 0.0083(5) 1.00000 Uiso O
O3 0.2824(4) 0.35716(19) 0.7376(2) 0.0072(4) 1.00000 Uiso O
O4 0.3757(3) 0.64221(19) 0.5594(2) 0.0070(4) 1.00000 Uiso O
Li1 0.560(3) 0.0236(14) 0.5258(18) 0.013(3) 0.50000 Uiso LI
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
S 0.28470 V.F._Sears_Neutron_News_3_26_(1992)
FE 0.94500 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
LI -0.19000 V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Fe1 O3 3_556 4_554 83.00(9) y
O1 Fe1 O3 3_556 2_545 97.00(9) y
O1 Fe1 O4 3_556 2_545 92.57(9) y
O3 Fe1 O4 4_554 2_545 87.21(9) y
O1 S1 O2 . . 111.32(16) y
O1 S1 O3 . . 107.23(15) y
O1 S1 O4 . 2_646 107.75(15) y
O2 S1 O3 . . 110.36(16) y
O2 S1 O4 . 2_646 112.86(15) y
O3 S1 O4 . 2_646 107.08(16) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4880(024) y
S1 O2 . 1.4413(020) y
S1 O3 . 1.5042(018) y
S1 O4 2_646 1.4767(013) y
Fe1 O1 3_556 2.0133(019) y
Fe1 O3 4_554 2.0330(014) y
Fe1 O4 2_545 1.9997(015) y
Li1 O1 1_655 2.3667(103) y
Li1 O1 3_556 2.9748(104) y
Li1 O2 . 1.8420(167) y
Li1 O2 3_656 1.8429(161) y
Li1 O3 2_646 2.1286(127) y
Li1 O3 4_554 2.1888(117) y
Li1 O4 3_666 2.9285(124) y
Li1 Li1 3_656 0.6390(158) y
