##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      Template of CIF submission form for structure report              ###
##############################################################################

# This file has been generated using FullProf.2k taking one example of
# structure report provided by Acta Cryst. It is given as a 'template' with
# filled structural items. Many other items are left unfilled and it is the
# responsibility of the user to properly fill or suppress them. In principle
# all question marks '?' should be replaced by the appropriate text or
# numerical value depending on the kind of CIF item.
# See the document: cif_core.dic (URL: http://www.iucr.org) for details.

# Please notify any error or suggestion to:
#           Juan Rodriguez-Carvajal (jrc@ill.eu)
# Improvements will be progressively added as needed.

#=============================================================================
 data_global

# start Validation Reply Form
_vrf_PUBL024_GLOBAL
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: Authors contributions:
M.R. and J-M.T. carried out the synthesis, the electrochemical work and designed the research approach;
M.R., G.R., J-N.C. collected and analysed the XRD and NPD patterns;
A.M.A. and G.V.T. collected and analysed the SAED patterns;
M.R. and M.T.S. collected and analysed the Mossbauer spectra;
M.R., J-M.T., G.R., J-N.C., A.M.A. and M.T.S. wrote the manuscript;
all authors discussed the experiments and final manuscript.
;
# end Validation Reply Form

#Added by publCIF (ven. 5. juil. 18:01:45 2013)



_audit_update_record
;
2013-07-04 # Formatted by publCIF
;
#=============================================================================

# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
?
_journal_techeditor_code             ?
_journal_techeditor_notes
?
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name            'Jean-Marie Tarascon'
_publ_contact_author_email           jean-marie.tarascon@u-picardie.fr
_publ_contact_author_address
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;

_publ_requested_journal            'Journal of Materals Chemistry A'

# Definition of non standard CIF items (Reliability indices used in FULLPROF)

loop_
_publ_manuscript_incl_extra_item
_publ_manuscript_incl_extra_info
_publ_manuscript_incl_extra_defn
#      Name                               Explanation                 Standard?
#     ------                              -----------                 ---------
 '_pd_proc_ls_prof_cR_factor'    'Prof. R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_factor'   'wProf.R-factor CORRECTED for background'   no
 '_pd_proc_ls_prof_cwR_expected' 'wProf.Expected CORRECTED for background'   no
 '_pd_proc_ls_prof_chi2'         'Chi-square for all considered points'      no
 '_pd_proc_ls_prof_echi2'        'Chi-2 for points with Bragg contribution'  no
#=============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Design of new electrode materials for Li-ion and Na-ion batteries from the
Bloedite mineral Na2Mg(SO4)2•4H2O
;
_publ_section_title_footnote
.

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Reynaud, Marine'
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;
.
;
marine.reynaud@u-picardie.fr
;
'Rousse, Gwenaelle'
;
Institut de Mineralogie et de Physique des Milieux Condenses,
Universite Pierre et Marie Curie,
CNRS UMR 7590,
4 Place Jussieu,
75252 Paris Cedex 05,
France.
;
.
;
gwenaelle.rousse@impmc.upmc.fr
;
'Abakumov, Artem M.'
;
Electron Microscopy for Materials Science,
University of Antwerp,
Groenenborgerlaan 171,
B-2020 Antwerp,
Belgium.
;
.
;
artem.abakumov@ua.ac.be
;
'Sougrati, Moulay T.'
;
Institut Charles Gerhardt-Laboratoire des Agregats, Interfaces et Materiaux pour
l'Energie,
CNRS UMR 5253,
34095 Montpellier Cedex 5,
France.
;
.
;
moulay-tahar.sougrati@univ-montp2.fr
;
'Van Tendeloo, Gustaaf'
;
Electron Microscopy for Materials Science,
University of Antwerp,
Groenenborgerlaan 171,
B-2020 Antwerp,
Belgium.
;
.
;
staf.vantendeloo@ua.ac.be
;
'Chotard, Jean-Noel'
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;
.
;
jean-noel.chotard@u-picardie.fr
;
'Tarascon, Jean-Marie'
;
Laboratoire de Reactivite et Chimie des Solides,
Universite de Picardie Jules Verne,
CNRS UMR 7314,
33 rue Saint Leu,
80039 Amiens,
France.
;
.
;
jean-marie.tarascon@u-picardie.fr
;

#=============================================================================

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add abstract)
;

_publ_section_comment
;
(type here to add)
;

_publ_section_exptl_prep      # Details of the preparation of the sample(s)
                              # should be given here.
;
(type here to add preparation details)
;

_publ_section_exptl_refinement
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
powder diffraction data
;

_publ_section_references
;
?
;




_publ_section_figure_captions
;

;


_publ_section_acknowledgements
;
(type here to add acknowledgements)
;

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.

data_Na2CoSO424H2O_Reynaud

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic	    'disodium cobalt bis(sulfate(VI)) tetrahydrate'
_chemical_name_common             'Cobalt Bloedite'
_chemical_formula_moiety          '(Na +)2, (Co 2+), (S O4 2-)2, 4(H2 O)'
_chemical_formula_structural      'Na2 Co (S O4)2 (H2 O)4'
_chemical_formula_sum             'Co1 H8 Na2 O12 S2'
_chemical_formula_weight          369.101
_exptl_crystal_density_diffrn     2.461
_chemical_compound_source         synthetic

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                monoclinic
_symmetry_space_group_name_H-M       'P 21/c'
_symmetry_space_group_name_Hall      '-P 2ybc'

loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'-x,y+1/2,-z+1/2'
'-x,-y,-z'
'x,-y+1/2,z+1/2'

_cell_length_a                       5.53557(11)
_cell_length_b                       8.24356(15)
_cell_length_c                       11.09782(20)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     100.3557(15)
_cell_angle_gamma                    90.00000
_cell_volume                         498.175(16)
_cell_formula_units_Z                2
_cell_measurement_temperature        298

_pd_char_colour                   pink      # use ICDD colour descriptions


#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
 powder diffraction data
;

loop_   _pd_block_diffractogram_id
 2013-07-05T16:00|Na2CoSO424H2O_Reynaud_NPD|MR|D2B_ILL_France
 2012-07-05T16:00|Na2CoSO424H2O_Reynaud_SXRD|MR|CRISTAL_SOLEIL_France

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
;
D2B diffractometer, Institut Laue Langevin (ILL), Grenoble, France
;
_pd_calibration_special_details           # description of the method used
.                                          # to calibrate the instrument

_diffrn_ambient_temperature          298
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           'neutron'
_diffrn_radiation_wavelength           1.594
_diffrn_source_type               'nuclear reactor'
_diffrn_radiation_monochromator      'Ge 335'
_diffrn_measurement_device_type      'D2B diffractometer at ILL'
_diffrn_detector                     '128 3He counting tubes'
_diffrn_detector_type                '128 3He counting tubes'

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points         3199
_pd_meas_2theta_range_min         0.05000
_pd_meas_2theta_range_max         159.95000
_pd_meas_2theta_range_inc         0.050018

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
 powder diffraction data
;

_refine_ls_goodness_of_fit_all 1.17

loop_
    _atom_type_symbol
    _atom_type_scat_length_neutron
    _atom_type_scat_source
S      0.28470 V.F._Sears_Neutron_News_3_26_(1992)
CO     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
NA     0.36300 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)

_refine_ls_hydrogen_treatment 	refall

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details
?

# The next three items are given as text.

_pd_proc_ls_profile_function      'Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_background_function
;
linear interpolation between selected background points
;
#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor                0.5816
_pd_proc_ls_prof_wR_factor               0.7488
_pd_proc_ls_prof_wR_expected             0.6819

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor               16.3907
_pd_proc_ls_prof_cwR_factor              14.1799
_pd_proc_ls_prof_cwR_expected            12.9140

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2                 1.2057
_pd_proc_ls_prof_echi2                1.2047

#  Items related to LS refinement

_refine_ls_R_I_factor                 5.7193
_refine_ls_number_reflns                  1011
_refine_ls_number_parameters                67
_refine_ls_number_restraints                 0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min                0.1940
_pd_proc_2theta_range_max              160.0940
_pd_proc_2theta_range_inc              0.050018
_pd_proc_wavelength                    1.594000


# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions    ?
_pd_proc_info_data_reduction      ?

# The following items are used to identify the programs used.

_computing_data_collection           ?
_computing_structure_solution        ?
_computing_structure_refinement      FULLPROF
_computing_molecular_graphics        ?
_computing_publication_material      VESTA

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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              # Not in version 2.0.1
    _atom_site_type_symbol
 S   0.3701(3)   0.28793(17) 0.13613(13) 0.0059(4)   1.00000    Uiso S
 Co   0.00001     0.00001     0.00001     0.0039(3)   1.00000    Uiso CO
 Na   0.1290(3)   0.0700(2)   0.36168(17) 0.0126(6)   1.00000    Uiso NA
 O1   0.3462(5)   0.2704(3)   0.2676(3)   0.0141(9)   1.00000    Uiso O
 O2   0.2026(5)   0.4151(3)   0.0789(2)   0.0126(8)   1.00000    Uiso O
 O3   0.3148(5)   0.1319(3)   0.0725(2)   0.0113(8)   1.00000    Uiso O
 O4   0.6280(5)   0.3299(3)   0.1320(3)   0.0123(8)   1.00000    Uiso O
 O5   0.1277(5)   0.5392(3)   0.3379(2)   0.0097(8)   1.00000    Uiso O
 O6   0.1760(5)   0.7861(3)   0.0815(3)   0.0118(8)   1.00000    Uiso O
 H1   0.230(2)    0.4452(14)  0.3208(11)  0.028(3)    1.00000    Uiso H
 H2   0.227(3)    0.6359(16)  0.3438(13)  0.040(3)    1.00000    Uiso H
 H3   0.683(2)    0.3027(18)  0.3587(13)  0.040(4)    1.00000    Uiso H
 H4   0.237(2)    0.7186(17)  0.0206(13)  0.041(3)    1.00000    Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY

_geom_special_details                ?

loop_
   _geom_bond_atom_site_label_1
   _geom_bond_atom_site_label_2
   _geom_bond_distance
   _geom_bond_site_symmetry_2
S     Co    3.3177(14)        .
S     O1    1.496(4)          .
S     O2    1.467(3)          .
S     O3    1.473(3)          .
S     O4    1.478(3)          .
Co    Co    5.53557(12)   1_655
Co    O3    2.089(3)          .
Co    O3    2.089(3)      3_555
Co    O5    2.074(3)      2_545
Co    O5    2.074(3)      4_554
Co    O6    2.136(3)      1_545
Co    O6    2.136(3)      3_565
O5    H1    0.998(12)         .
O5    H2    0.964(15)         .
O6    H3    0.939(12)     2_655
O6    H4    0.981(15)         .

loop_
   _geom_angle_atom_site_label_1
   _geom_angle_atom_site_label_2
   _geom_angle_atom_site_label_3
   _geom_angle
   _geom_angle_site_symmetry_1
   _geom_angle_site_symmetry_3
 O1    S   O2   109.4(3)       .        .
 O1    S   O3   109.6(3)       .        .
 O1    S   O4   108.0(3)       .        .
 O2    S   O3   110.9(3)       .        .
 O2    S   O4   111.0(3)       .        .
 O3    S   O4   108.0(3)       .        .
 O3   Co   O5   88.61(18)      .        2_545
 O3   Co   O6   88.93(17)      .        1_545
 O3   Co   O6   91.08(17)      .        3_565
 O3   Co   O5   91.40(16)      .        4_554
 H1   O5   H2   109(2)        15_555   16_555
 H3   O6   H4   103(1)         2_655   .

#=============================================================================

#=============================================================================
# Additional structures (last six sections and associated data_? identifiers)
# may be added at this point.
#=============================================================================

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

#==============================================
# Powder diffraction pattern number   1
#==============================================

data_Na2CoSO424H2O_Reynaud_NPD
_pd_block_id
 2013-07-05T16:00|Na2CoSO424H2O_Reynaud_NPD|MR|D2B_ILL_France
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
powder diffraction data
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
;
D2B diffractometer, Institut Laue Langevin (ILL), Grenoble, France
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
.

_diffrn_ambient_temperature       298
_diffrn_source                    'nuclear reactor'
_diffrn_source_type               'nuclear reactor'
_diffrn_radiation_type           'neutron'
_diffrn_radiation_probe                neutron
_diffrn_radiation_wavelength           1.594
_diffrn_measurement_device_type   'D2B diffractometer at ILL'
_diffrn_detector                  '128 3He counting tubes'
_diffrn_detector_type             '128 3He counting tubes'

# 10. Specimen size and mounting information

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor                0.5816
_pd_proc_ls_prof_wR_factor               0.7488
_pd_proc_ls_prof_wR_expected             0.6819

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor               16.3907
_pd_proc_ls_prof_cwR_factor              14.1799
_pd_proc_ls_prof_cwR_expected            12.9140

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2                 1.2057
_pd_proc_ls_prof_echi2                1.2047

_pd_proc_ls_peak_cutoff 0.00500
_pd_calc_method  "   Rietveld Refinement"

_pd_meas_2theta_range_min       0.050000
_pd_meas_2theta_range_max     159.949997
_pd_meas_2theta_range_inc       0.050018
_pd_proc_2theta_range_min       0.193976
_pd_proc_2theta_range_max     160.093979
_pd_proc_2theta_range_inc       0.050018

loop_
    _atom_type_symbol
    _atom_type_scat_length_neutron
    _atom_type_scat_source
S      0.28470 V.F._Sears_Neutron_News_3_26_(1992)
CO     0.24900 V.F._Sears_Neutron_News_3_26_(1992)
NA     0.36300 V.F._Sears_Neutron_News_3_26_(1992)
O      0.58030 V.F._Sears_Neutron_News_3_26_(1992)
H     -0.37390 V.F._Sears_Neutron_News_3_26_(1992)

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

#==============================================
# Powder diffraction pattern number   2
#==============================================

data_Na2CoSO424H2O_Reynaud_SXRD

_pd_block_id
 2012-07-05T16:00|Na2CoSO424H2O_Reynaud_SXRD|MR|CRISTAL_SOLEIL_France
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details
;
Joint Rietveld refinement of Synchrotron X-ray powder diffraction and neutron
powder diffraction data
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
;
CRISTAL Beamline, SOLEIL Synchrotron, Paris, France
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
.

_diffrn_ambient_temperature       298
_diffrn_source                    'Synchrotron - U20 undulator'
_diffrn_source_type               'Synchrotron - U20 undulator'
_diffrn_radiation_type           'x-ray'
_diffrn_radiation_probe                x-ray
_diffrn_radiation_wavelength           0.6681
_diffrn_measurement_device_type
;
2-circle diffractometer of the CRISTAL beamline at SOLEIL
;
_diffrn_detector                  '21-Si(111) crystal analyser'
_diffrn_detector_type             '21-Si(111) crystal analyser'


# 10. Specimen size and mounting information

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor                7.6872
_pd_proc_ls_prof_wR_factor              10.0016
_pd_proc_ls_prof_wR_expected             9.0090

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor               15.1519
_pd_proc_ls_prof_cwR_factor              15.7994
_pd_proc_ls_prof_cwR_expected            14.2314

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2                 1.2325
_pd_proc_ls_prof_echi2                1.2342

_pd_proc_ls_peak_cutoff 0.00500
_pd_calc_method  "   Rietveld Refinement"

#---- raw/calc data loop -----
_pd_meas_2theta_range_min       0.006000
_pd_meas_2theta_range_max      48.998001
_pd_meas_2theta_range_inc       0.001999
_pd_proc_2theta_range_min       0.008904
_pd_proc_2theta_range_max      49.000904
_pd_proc_2theta_range_inc       0.001999

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set.
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

