##############################################################################
###      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

_audit_update_record
;
2013-11-19 # 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
;
Rietveld refinement of X-ray powder diffraction data
;
_publ_section_references
;
(type here to add)
;

_publ_section_figure_captions
;

;

_publ_section_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_Na2MgSO424H2O_Reynaud

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

# 5. CHEMICAL DATA

_chemical_name_systematic	    'disodium magnesium bis(sulfate(VI)) tetrahydrate'
_chemical_name_common             'Bloedite'
_chemical_formula_moiety          '(Na +)2, (Mg 2+), (S O4 2-)2, 4(H2 O)'
_chemical_formula_structural      'Na2 Mg (S O4)2 (H2 O)4'
_chemical_formula_sum             'H8 Mg1 Na2 O12 S2'
_chemical_formula_weight          334.4725
_exptl_crystal_density_diffrn     2.226
_chemical_compound_source         synthetic

loop_
    _atom_type_symbol
    _atom_type_scat_Cromer_Mann_a1
    _atom_type_scat_Cromer_Mann_b1
    _atom_type_scat_Cromer_Mann_a2
    _atom_type_scat_Cromer_Mann_b2
    _atom_type_scat_Cromer_Mann_a3
    _atom_type_scat_Cromer_Mann_b3
    _atom_type_scat_Cromer_Mann_a4
    _atom_type_scat_Cromer_Mann_b4
    _atom_type_scat_Cromer_Mann_c
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
s      6.90530   1.46790   5.20340  22.21510   1.43790   0.25360
       1.58630  56.17200   0.86690   0.31900   0.55700
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
mg     5.42040   2.82750   2.17350  79.26110   1.22690   0.38080
       2.30730   7.19370   0.85840   0.16500   0.17700
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
na     4.76260   3.28500   3.17360   8.84220   1.26740   0.31360
       1.11280 129.42400   0.67600   0.12900   0.12400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o      3.04850  13.27710   2.28680   5.70110   1.54630   0.32390
       0.86700  32.90890   0.25080   0.04700   0.03200
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h      0.49300  10.51090   0.32291  26.12570   0.14019   3.14236
       0.04081  57.79970   0.00304   0.00000   0.00000
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 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                       5.53981(4)
_cell_length_b                       8.24322(5)
_cell_length_c                       11.12418(6)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     100.8677(4)
_cell_angle_gamma                    90.00000
_cell_volume                         498.884(5)
_cell_formula_units_Z                2
_cell_measurement_temperature        298



_pd_char_colour                   white       # use ICDD colour descriptions



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

# 7. EXPERIMENTAL DATA

_exptl_special_details
; Rietveld refinement of X-ray 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
; LRCS - UPJV, Amiens, France
;


_diffrn_ambient_temperature          298
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type 'Bruker D8'
_diffrn_source_target            Co
loop_
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_id
_diffrn_radiation_wavelength_wt
 1.78897  lambda1  1.0
 1.79285  lambda2  0.5

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

_pd_meas_number_of_points         14705
_pd_meas_2theta_range_min         10.00000
_pd_meas_2theta_range_max         120.00063
_pd_meas_2theta_range_inc         0.007481

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

# 8. REFINEMENT DATA

_refine_special_details
; Rietveld refinement of X-ray powder diffraction data
;



#  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               10.0557
_pd_proc_ls_prof_wR_factor              13.2379
_pd_proc_ls_prof_wR_expected             7.6926

#  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               14.5925
_pd_proc_ls_prof_cwR_factor              17.5303
_pd_proc_ls_prof_cwR_expected            10.1870

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

_pd_proc_ls_prof_chi2                 2.9614
_pd_proc_ls_prof_echi2                3.0253

#  Items related to LS refinement

_refine_ls_R_I_factor                 7.7061
_refine_ls_number_reflns                  1006
_refine_ls_number_parameters                34
_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               10.0367
_pd_proc_2theta_range_max              120.0373
_pd_proc_2theta_range_inc              0.007481
_pd_proc_wavelength                    1.788970



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


_computing_structure_refinement      FULLPROF


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

# 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   0.3693(3)   0.2896(2)   0.13927(16) 0.0148(4)   1.00000    Uiso S
 Mg   0.00000     0.00000     0.00000     0.0268(10)  1.00000    Uiso MG
 Na   0.1338(4)   0.0709(3)   0.3610(2)   0.0245(8)   1.00000    Uiso NA
 O1   0.3435(6)   0.2712(4)   0.2635(3)   0.0211(5)   1.00000    Uiso O
 O2   0.2104(6)   0.4247(4)   0.0755(3)   0.0211(5)   1.00000    Uiso O
 O3   0.3119(6)   0.1394(4)   0.0681(3)   0.0211(5)   1.00000    Uiso O
 O4   0.6343(7)   0.3272(4)   0.1314(3)   0.0211(5)   1.00000    Uiso O
 O5   0.1234(7)   0.5348(4)   0.3399(3)   0.0211(5)   1.00000    Uiso O
 O6   0.1755(6)   0.7965(4)   0.0822(3)   0.0211(5)   1.00000    Uiso O
 H1   0.23035     0.44520     0.32080     0.00633     1.00000    Uiso H
 H2   0.22709     0.63586     0.34381     0.00633     1.00000    Uiso H
 H3   0.68253     0.30271     0.35870     0.00633     1.00000    Uiso H
 H4   0.23735     0.71861     0.02062     0.00633     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
   _geom_bond_publ_flag
S     O1    1.424(4)          . n
S     O2    1.511(4)          . n
S     O3    1.472(4)          . n
S     O4    1.519(4)          . n
Mg    O3    2.094(3)          . n
Mg    O3    2.094(3)      3_555 n
Mg    O5    2.045(4)      2_545 n
Mg    O5    2.045(4)      4_554 n
Mg    O6    2.064(3)      1_545 n
Mg    O6    2.064(3)      3_565 n

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
   _geom_angle_publ_flag
 O1    S   O2   112.2(4)           .    . n
 O1    S   O3   112.4(4)           .    . n
 O1    S   O4   110.6(4)           .    . n




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

#=============================================================================
# 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
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

