##############################################################################
###      FullProf-generated CIF output file  (version: May 2011)           ###
###      Template of CIF submission form for structure report              ###
##############################################################################
 
#=============================================================================
 data_global
#=============================================================================
 
# 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            'Anna Smith'
_publ_contact_author_address            # Address of author for correspondence
; 
  Department of Materials Science and Metallurgy
  University of Cambrigde
  27 Charles Babbage Road
  CB3 0FS
  United Kingdom
  Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
;
_publ_contact_author_email           'als77@cam.ac.uk'
 
_publ_contact_letter
; Please consider the CIF submission for publication in
  Dalton Transactions
;
 
_publ_requested_journal              'Dalton Transactions'
_publ_requested_coeditor_name        ?
_publ_requested_category             ?   
 
 
# 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
; 'Structural investigation of Na3NpO4 and Na3PuO4 using X-ray diffraction and 237Np Mössbauer spectroscopy.'
;
_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
'Smith, A.L.'                                   
; Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
  Germany
  Department of Materials Science and Metallurgy
  University of Cambrigde
  27 Charles Babbage Road
  CB3 0FS
  United Kingdom	 
;
'Raison, P.E.'                                   
; Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
  Germany	 
;
'Hen, A.'                                   
; Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
  Germany	 
;
'Bykov, D.'
; Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
  Germany	 
;
'Colineau, E.'                                   
; Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
  Germany	 
;
'Sanchez, J.-P.'                                   
; Université de Grenoble Alpes
  CEA, INAC-SPSMS
  FR-38000
  Grenoble
  France
;
'Konings, R.J.M.'                                   
; Institute for Transuranium Elements
  P.O. Box 2340
  D-76125 Karlsruhe
  Germany	 
;
'Cheetham, A.K'                                   
; Department of Materials Science and Metallurgy
  University of Cambrigde
  27 Charles Babbage Road
  CB3 0FS
  United Kingdom	 
;
 
#=============================================================================
 
# 4. TEXT
 
_publ_section_exptl_refinement
; Structural refinement was performed by the Rietveld method with the
Fullprof2k suite (Rodriguez-Carvajal, J. Physica B 1993, 192, 5569).
;
 
#=============================================================================
 
#=============================================================================
 
data_Na3PuO4                       
 
#=============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
; NA3PuO4
;
_chemical_name_common             'Trisodium plutonate'
_chemical_formula_moiety          'O4 Pu, 3(Na)'
_chemical_formula_structural      'Na3 Pu1 O4'
_chemical_formula_sum             'Na3 O4 Pu'
_chemical_formula_weight          372.02
 
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          
pu+4  35.64930   0.48142  22.64600   2.89020  13.35950  11.31600
       5.18831  21.83010  13.15550  -5.71200  14.53600
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
na+1   3.25650   2.66710   3.93620   6.11530   1.39980   0.20010
       1.00320  14.03900   0.40400   0.12900   0.12400
 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o-2    4.75800   7.83100   3.63700  30.05000   0.00000   0.00000
       0.00000   0.00000   1.59400   0.04700   0.03200
 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                Orthorhombic
_symmetry_space_group_name_H-M       'F m m m'
_symmetry_space_group_name_Hall      '-F 2 2'
 
loop_
    _symmetry_equiv_pos_as_xyz   #<--must include 'x,y,z'
'x,y,z'
'x,-y,-z'
'-x,y,-z'
'-x,-y,z'
'-x,-y,-z'
'-x,y,z'
'x,-y,z'
'x,y,-z'
'x+1/2,y+1/2,z'
'x+1/2,-y+1/2,-z'
'-x+1/2,y+1/2,-z'
'-x+1/2,-y+1/2,z'
'-x+1/2,-y+1/2,-z'
'-x+1/2,y+1/2,z'
'x+1/2,-y+1/2,z'
'x+1/2,y+1/2,-z'
'x+1/2,y,z+1/2'
'x+1/2,-y,-z+1/2'
'-x+1/2,y,-z+1/2'
'-x+1/2,-y,z+1/2'
'-x+1/2,-y,-z+1/2'
'-x+1/2,y,z+1/2'
'x+1/2,-y,z+1/2'
'x+1/2,y,-z+1/2'
'x,y+1/2,z+1/2'
'x,-y+1/2,-z+1/2'
'-x,y+1/2,-z+1/2'
'-x,-y+1/2,z+1/2'
'-x,-y+1/2,-z+1/2'
'-x,y+1/2,z+1/2'
'x,-y+1/2,z+1/2'
'x,y+1/2,-z+1/2'
 
_cell_length_a                       13.3025(3)
_cell_length_b                       9.63428(15)
_cell_length_c                       6.65115(17)
_cell_angle_alpha                    90.00000
_cell_angle_beta                     90.00000
_cell_angle_gamma                    90.00000
_cell_volume                         852.41(3)
_cell_formula_units_Z                8
_cell_measurement_temperature        298


_exptl_absorpt_coefficient_mu        110.403

_exptl_crystal_F_000    	     1272.0
_exptl_crystal_density_diffrn        5.798
 
 
#=============================================================================
 
# 7. EXPERIMENTAL DATA
 
_pd_instr_location
; Institute for Transuranium Elements, Karlsruhe
;

_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
;  Rocking curve
;
 
 
_diffrn_ambient_temperature          298
_diffrn_source                   'Copper X-ray tube' 
_diffrn_radiation_type           'Cu K\a' 
_diffrn_source_target            'Cu'
_diffrn_radiation_wavelength          1.540598
_diffrn_radiation_monochromator      'Ge[111]'
_diffrn_measurement_device_type      'Bruker D8 Advance X-ray diffractometer'
_diffrn_measurement_method            'X-Ray'
_diffrn_detector                     'LinxEye position sensitive detector'
_diffrn_detector_type                'LinxEye position sensitive detector'
_pd_meas_scan_method                 'step'

_pd_meas_special_details
;  Step scanning in the angle region 10-120 2theta.
;
 
#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.
 
_pd_meas_number_of_points         5578
_pd_meas_2theta_range_min         10.00000
_pd_meas_2theta_range_max         120.02919
_pd_meas_2theta_range_inc         0.019729
 
#=============================================================================
 
# 8. REFINEMENT 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                1.9985
_pd_proc_ls_prof_wR_factor               2.6628
_pd_proc_ls_prof_wR_expected             2.1482
 
#  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               40.9999
_pd_proc_ls_prof_cwR_factor              26.5512
_pd_proc_ls_prof_cwR_expected            21.4201
 
#  The following items are not in the CIF standard, but are defined above
 
_pd_proc_ls_prof_chi2                 1.5365
_pd_proc_ls_prof_echi2                1.5479
 
#  Items related to LS refinement
 
_refine_ls_R_I_factor                 8.0768
_refine_ls_number_reflns                   209
_refine_ls_number_parameters                14
_refine_ls_number_restraints                 0
_refine_ls_goodness_of_fit_all          1.23919
 
# 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                9.9830
_pd_proc_2theta_range_max              120.0122
_pd_proc_2theta_range_inc              0.019729
_pd_proc_wavelength                    1.540598
 
_pd_block_diffractogram_id        ?  # The id used for the block containing
                                     # the powder pattern profile (section 11)
 
 
# 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
 Pu  0.1315(3)  0.00000  0.00000  0.00519  1.00000 Uiso Pu
 Na1  0.114(2)  0.50000  0.00000  0.00507  1.00000 Uiso Na
 Na2  0.00000  0.25000  0.25000  0.00507  1.00000 Uiso Na
 Na3  0.25000  0.25000  0.25000  0.00507  1.00000 Uiso Na
 O1  0.00000  0.50000  0.250(4)  0.01368  1.00000 Uiso O
 O2  0.25000  0.00000  0.25000  0.01368  1.00000 Uiso O
 O3  0.1513(16)  0.2356(17)  0.00000  0.01368  1.00000 Uiso O
 
# 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 
 
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
Pu    O1    2.413(19)    25_544 ?
Pu    O1    2.413(19)    26_555 ?
Pu    O2    2.291(3)      1_555 ?
Pu    O2    2.291(3)      2_555 ?
Pu    O3    2.285(16)     1_555 ?
Pu    O3    2.285(16)     2_555 ?
Na1   O1    2.25(3)       1_555 ?
Na1   O1    2.25(3)       2_565 ?
Na1   O2    2.457(20)    11_555 ?
Na1   O2    2.457(20)    12_555 ?
Na1   O3    2.595(17)     1_555 ?
Na1   O3    2.595(17)     2_565 ?
Na2   O1    2.4086(2)    1_555 ?
Na2   O1    2.4086(2)   26_555 ?
Na2   O3    2.614(16)     1_555 ?
Na2   O3    2.614(16)     3_555 ?
Na2   O3    2.614(16)    26_555 ?
Na2   O3    2.614(16)    28_555 ?
Na3   O2    2.40857(4)    1_555 ?
Na3   O2    2.40857(4)   12_555 ?
Na3   O3    2.123(13)     1_555 ?
Na3   O3    2.123(13)    12_555 ?
Na3   O3    2.123(13)    19_555 ?
Na3   O3    2.123(13)    26_555 ?
O1    Pu    2.413(19)    25_555 ?
O1    Pu    2.413(19)    27_555 ?
O1    Na1   2.25(3)       1_555 ?
O1    Na1   2.25(3)       3_555 ?
O1    Na2   2.4086(2)    1_555 ?
O1    Na2   2.4086(2)    4_565 ?
O2    Pu    2.291(3)      1_555 ?
O2    Pu    2.291(3)     19_555 ?
O2    Na1   2.457(20)    11_545 ?
O2    Na1   2.457(20)    25_545 ?
O2    Na3   2.40857(4)    1_555 ?
O2    Na3   2.40857(4)    7_555 ?
O3    Pu    2.285(16)     1_555 ?
O3    Na1   2.595(17)     1_555 ?
O3    Na2   2.614(16)     1_555 ?
O3    Na2   2.614(16)     3_555 ?
O3    Na3   2.123(13)     1_555 ?
O3    Na3   2.123(13)     8_555 ?
O3    O3    2.64(3)      12_555 ?

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   Pu   O1   87.1(14)      25_544   26_555 ?
 O1   Pu   O2   177.0(10)     25_544    1_555 ?
 O1   Pu   O2   89.9(4)       25_544    2_555 ?
 O1   Pu   O3   94.8(10)      25_544    1_555 ?
 O1   Pu   O3   94.8(10)      25_544    2_555 ?
 O1   Pu   O2   89.9(4)       26_555    1_555 ?
 O1   Pu   O2   177.0(10)     26_555    2_555 ?
 O1   Pu   O3   94.8(10)      26_555    1_555 ?
 O1   Pu   O3   94.8(10)      26_555    2_555 ?
 O2   Pu   O2   93.06(10)      1_555    2_555 ?
 O2   Pu   O3   85.5(7)        1_555    1_555 ?
 O2   Pu   O3   85.5(7)        1_555    2_555 ?
 O2   Pu   O3   85.5(7)        2_555    1_555 ?
 O2   Pu   O3   85.5(7)        2_555    2_555 ?
 O3   Pu   O3   166.8(13)      1_555    2_555 ?
 O1   Na1  O1   95.3(17)       1_555    2_565 ?
 O1   Na1  O2   175.0(12)      1_555   11_555 ?
 O1   Na1  O2   89.8(8)        1_555   12_555 ?
 O1   Na1  O3   97.4(4)       1_555    1_555 ?
 O1   Na1  O3   97.4(11)       1_555    2_565 ?
 O1   Na1  O2   89.8(8)        2_565   11_555 ?
 O1   Na1  O2   175.0(12)      2_565   12_555 ?
 O1   Na1  O3   97.4(11)       2_565    1_555 ?
 O1   Na1  O3   97.4(11)       2_565    2_565 ?
 O2   Na1  O2   85.2(6)       11_555   12_555 ?
 O2   Na1  O3   81.9(7)       11_555    1_555 ?
 O2   Na1  O3   81.9(7)       11_555    2_565 ?
 O2   Na1  O3   81.9(7)       12_555    1_555 ?
 O2   Na1  O3   81.9(7)       12_555    2_565 ?
 O3   Na1  O3   158.0(11)      1_555    2_565 ?
 O1   Na2  O1   180.000(4)     1_555   26_555 ?
 O1   Na2  O3   93.0(8)        1_555    1_555 ?
 O1   Na2  O3   93.0(8)        1_555    3_555 ?
 O1   Na2  O3   87.0(7)        1_555   26_555 ?
 O1   Na2  O3   87.0(7)        1_555   28_555 ?
 O1   Na2  O3   87.0(7)       26_555    1_555 ?
 O1   Na2  O3   87.0(7)       26_555    3_555 ?
 O1   Na2  O3   93.0(8)       26_555   26_555 ?
 O1   Na2  O3   93.0(8)       26_555   28_555 ?
 O3   Na2  O3   100.7(11)      1_555    3_555 ?
 O3   Na2  O3   79.3(5)        1_555   26_555 ?
 O3   Na2  O3   180.0(11)      1_555   28_555 ?
 O3   Na2  O3   180.0(11)      3_555   26_555 ?
 O3   Na2  O3   79.3(5)        3_555   28_555 ?
 O3   Na2  O3   100.7(11)     26_555   28_555 ?
 O2   Na3  O2   180.000(4)     1_555   12_555 ?
 O2   Na3  O3   86.3(6)        1_555    1_555 ?
 O2   Na3  O3   93.7(7)        1_555   12_555 ?
 O2   Na3  O3   86.3(6)        1_555   19_555 ?
 O2   Na3  O3   93.7(7)        1_555   26_555 ?
 O2   Na3  O3   93.7(7)       12_555    1_555 ?
 O2   Na3  O3   86.3(6)       12_555   12_555 ?
 O2   Na3  O3   93.7(7)       12_555   19_555 ?
 O2   Na3  O3   86.3(6)       12_555   26_555 ?
 O3   Na3  O3   76.9(11)       1_555   12_555 ?
 O3   Na3  O3   172.5(11)      1_555   19_555 ?
 O3   Na3  O3   103.6(5)       1_555   26_555 ?
 O3   Na3  O3   103.6(5)      12_555   19_555 ?
 O3   Na3  O3   172.5(11)     12_555   26_555 ?
 O3   Na3  O3   76.9(11)      19_555   26_555 ?
 Pu   O1   Pu   92.9(7)       25_555   27_555 ?
 Pu   O1   Na1  91.2(8)       25_555    1_555 ?
 Pu   O1   Na1  175.9(12)     25_555    3_555 ?
 Pu   O1   Na2  90.0(4)       25_555    1_555 ?
 Pu   O1   Na2  90.0(4)       25_555    4_565 ?
 Pu   O1   Na1  175.9(12)     27_555    1_555 ?
 Pu   O1   Na1  91.2(8)       27_555    3_555 ?
 Pu   O1   Na2  90.0(4)       27_555    1_555 ?
 Pu   O1   Na2  90.0(4)       27_555    4_565 ?
 Na1  O1   Na1  84.7(16)       1_555    3_555 ?
 Na1  O1   Na2  90.0(8)        1_555    1_555 ?
 Na1  O1   Na2  90.0(8)        1_555    4_565 ?
 Na1  O1   Na2  90.0(8)        3_555    1_555 ?
 Na1  O1   Na2  90.0(8)        3_555    4_565 ?
 Na2  O1   Na2  180.000(4)     1_555    4_565 ?
 Pu   O2   Pu   180.0(2)       1_555   19_555 ?
 Pu   O2   Na1  90.9(10)       1_555   11_545 ?
 Pu   O2   Na1  89.1(5)        1_555   25_545 ?
 Pu   O2   Na3  90.00       1_555    1_555 ?
 Pu   O2   Na3  90.00(9)       1_555    7_555 ?
 Pu   O2   Na1  89.1(5)       19_555   11_545 ?
 Pu   O2   Na1  90.9(10)      19_555   25_545 ?
 Pu   O2   Na3  90.00(9)      19_555    1_555 ?
 Pu   O2   Na3  90.00(9)      19_555    7_555 ?
 Na1  O2   Na1  180.0(14)     11_545   25_545 ?
 Na1  O2   Na3  90.0(7)       11_545    1_555 ?
 Na1  O2   Na3  90.0(7)       11_545    7_555 ?
 Na1  O2   Na3  90.0(7)       25_545    1_555 ?
 Na1  O2   Na3  90.0(7)       25_545    7_555 ?
 Na3  O2   Na3  180.000(4)     1_555    7_555 ?
 Pu   O3   Na1  162.4(6)       1_555    1_555 ?
 Pu   O3   Na2  87.9(6)        1_555    1_555 ?
 Pu   O3   Na2  87.9(6)        1_555    3_555 ?
 Pu   O3   Na3  97.8(6)        1_555    1_555 ?
 Pu   O3   Na3  97.8(6)        1_555    8_555 ?
 Pu   O3   O3   102.7(11)      1_555   12_555 ?
 Na1  O3   Na2  78.5(6)        1_555    1_555 ?
 Na1  O3   Na2  78.5(6)        1_555    3_555 ?
 Na1  O3   Na3  93.1(7)        1_555    1_555 ?
 Na1  O3   Na3  93.1(7)        1_555    8_555 ?
 Na1  O3   O3   95.0(12)       1_555   12_555 ?
 Na2  O3   Na2  79.0(5)        1_555    3_555 ?
 Na2  O3   Na3  88.54(16)      1_555    1_555 ?
 Na2  O3   Na3  166.1(5)       1_555    8_555 ?
 Na2  O3   O3   139.5(11)      1_555   12_555 ?
 Na2  O3   Na3  166.1(5)       3_555    1_555 ?
 Na2  O3   Na3  88.5(5)      3_555    8_555 ?
 Na2  O3   O3   139.5(11)      3_555   12_555 ?
 Na3  O3   Na3  103.1(5)       1_555    8_555 ?
 Na3  O3   O3   51.6(8)        1_555   12_555 ?
 Na3  O3   O3   51.6(8)        8_555   12_555 ?


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