#======================================================================
#Manuscript:
#"Oxygen Vacancy Formation and Ion Migration Mechanism in Layered 
#Perovskite (Sr, La)3Fe2O7-d" 
# by I. Kagomiya, K. Jimbo, K. Kakimoto, M. Nakayama, and O. Masson
#======================================================================
#======================================================================
 
data_RIETAN_publ
 
#======================================================================
 
_audit_creation_date  2013-12-19
_audit_creation_method  'Converted from *.lst using lst2cif'
 
#======================================================================
 
# SUBMISSION DETAILS
 
 
_publ_contact_author_name          'Isao Kagomiya'
_publ_contact_author_address
;
Nagoya Institute of Technology
Gokiso-cho, Showa-ku,
Nagoya 466-8555, Japan
;
_publ_contact_author_email         kagomiya@nitech.ac.jp
_publ_contact_author_fax           '+81 52 735 7368'
_publ_contact_author_phone         '+81 52 735 7368'
 
_publ_requested_journal            'Phys. Chem. Chem. Phys.'
_publ_requested_category           ?
 
_publ_contact_letter
;
;
 
 
#======================================================================
 
# PROCESSING SUMMARY (IUCr Office Use Only)
 
#_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_paper_category
#_journal_compatibility_tag
#_journal_techeditor_notes
#_journal_coden_ASTM
#_journal_name_full
#_journal_year
#_journal_volume
#_journal_issue
#_journal_page_first
#_journal_page_last
#_journal_suppl_publ_number
#_journal_suppl_publ_pages
 
 
#======================================================================
 
# TITLE AND AUTHOR LIST
 
_publ_section_title
;
;
 
# 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
;
I. Kagomiya, K. Jimbo, K. Kakimoto,
M. Nakayama, O. Masson
;
;
Nagoya Institute of Technology
Gokiso-cho, Showa-ku,
Nagoya 466-8555, Japan
;
 
 
#======================================================================
 
# TEXT
 
_publ_section_synopsis
;
;
 
_publ_section_abstract
;
;
 
_publ_section_comment
;
;
 
_publ_section_exptl_prep
;
;
 
_publ_section_exptl_refinement
;
;
 
_publ_section_references
;
;
 
_publ_section_figure_captions
;
;
 
_publ_section_acknowledgements
;
;

#======================================================================
# POWDER SPECIMEN AND EXPERIMENTAL DATA
 
data_RIETAN_p_01

_pd_block_id
      '2013-12-19|POWSET_01|Isao Kagomiya|NITech.expertpro'
_pd_phase_name                         SLF327
_pd_calc_method                       "Rietveld Refinement"
_pd_meas_info_author_name              "Isao Kagomiya"
_pd_meas_info_author_email             kagomiya@nitech.ac.jp
_pd_meas_info_author_address
;
;
_diffrn_measurement_method            θ/2θ
_diffrn_ambient_temperature           1073
_diffrn_ambient_environment           air
_diffrn_source                        '?'
_diffrn_source_target                 ?
_diffrn_source_type                   ?
_diffrn_detector                      '?'
_diffrn_detector_type                 ?
_pd_meas_scan_method                  step
_diffrn_radiation_type                'Cu K\a~1~'
_diffrn_radiation_wavelength          1.54059
_diffrn_radiation_monochromator       ?
_diffrn_measurement_device_type      'PANalytical X'pert MPD Pro'
_pd_meas_2theta_range_min        10.006   
_pd_meas_2theta_range_max        147.991  
_pd_meas_2theta_range_inc        0.017    
_pd_meas_number_of_points        8258   

#======================================================================
 
# CRYSTAL DATA
 
#----------------------------------------------------------------------
data_RIETAN_phase1
 
_chemical_formula_sum                  'Fe2 La0.54 O6.64 Sr2.46'
_chemical_formula_weight               508.50
_cell_length_a                         3.93012(2)
_cell_length_b                         3.93012(2)
_cell_length_c                         20.4479(2)
_cell_angle_alpha                      90.0
_cell_angle_beta                       90.0
_cell_angle_gamma                      90.0         
_cell_volume                           315.835(4)   
_cell_formula_units_Z                  2
_cell_measurement_temperature          1073
_exptl_crystal_colour                  black
_exptl_crystal_density_diffrn          5.347
_diffrn_ambient_temperature            1073
_diffrn_radiation_type                'Cu K\a~1~'
_diffrn_radiation_wavelength           1.54059
_symmetry_cell_setting                 tetragonal               
_symmetry_space_group_name_H-M         'I 4/m m m'
_symmetry_Int_Tables_number            139
 
loop_
   _symmetry_equiv_pos_site_id
   _symmetry_equiv_pos_as_xyz
     1   x,y,z
     2   -x,-y,z
     3   -y,x,z
     4   y,-x,z
     5   -x,y,-z
     6   x,-y,-z
     7   y,x,-z
     8   -y,-x,-z
     9   -x,-y,-z
    10   x,y,-z
    11   y,-x,-z
    12   -y,x,-z
    13   x,-y,z
    14   -x,y,z
    15   -y,-x,z
    16   y,x,z
    17   x+1/2,y+1/2,z+1/2
    18   -x+1/2,-y+1/2,z+1/2
    19   -y+1/2,x+1/2,z+1/2
    20   y+1/2,-x+1/2,z+1/2
    21   -x+1/2,y+1/2,-z+1/2
    22   x+1/2,-y+1/2,-z+1/2
    23   y+1/2,x+1/2,-z+1/2
    24   -y+1/2,-x+1/2,-z+1/2
    25   -x+1/2,-y+1/2,-z+1/2
    26   x+1/2,y+1/2,-z+1/2
    27   y+1/2,-x+1/2,-z+1/2
    28   -y+1/2,x+1/2,-z+1/2
    29   x+1/2,-y+1/2,z+1/2
    30   -x+1/2,y+1/2,z+1/2
    31   -y+1/2,-x+1/2,z+1/2
    32   y+1/2,x+1/2,z+1/2
 
loop_
   _atom_site_label
   _atom_site_symmetry_multiplicity
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_thermal_displace_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   Sr1      4 0.90     0.0       0.0    0.1836(1)  Uiso  0.0191(4)    Sr2+
   La1      4 0.10     0.0       0.0    0.1836(1)  Uiso  0.0191(4)    La3+
   Sr2      2 0.66     0.0       0.0    0.0        Uiso  0.0183(5)    Sr2+
   La2      2 0.34     0.0       0.0    0.0        Uiso  0.0183(5)    La3+
   Fe       4 1.0      0.0       0.0    0.3993(1)  Uiso  0.0076(4)    Fe3+
   O1       2 0.64  0.0     0.0    0.5        Uiso  0.051(9)    O
   O2       4 1.0   0.0     0.0    0.3058(4)  Uiso  0.012(2)    O
   O3       8 1.0   0.0     0.5    0.0917(4)  Uiso  0.019(1)    O

    _geom_special_details     ?
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
    Sr1 O3 . 2.719(6) ?
    Sr1 O2 . 2.499(8) ?
    Sr2 O3 . 2.716(6) ?
    Fe O2 .  1.912(8) ?
    Fe O3 25  1.9737(8) ?
    Fe O1 . 2.059(2) ?

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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag   
    O2 Sr1 O3 . . . 133.72(13) ?
    O3 Sr1 O3 . . 2   92.56(19) ?
    O2 Fe O3 . . 25  95.4(2) ?
    O3 Fe O3 25 . 28  89.50(3) ?
    O2 Fe O1 . . .  180(0) ?
    O3 Fe O1 28 . .  84.7(2) ? 
       
 
#====================================================================== 
# REFINEMENT DATA
 
_pd_proc_ls_special_details
;
;
 
_pd_proc_ls_profile_function      ?
_pd_proc_ls_background_function   '?'
_pd_proc_ls_pref_orient_corr
;
;
 
_pd_proc_ls_prof_R_factor         0.026     
_pd_proc_ls_prof_wR_factor        0.034     
_pd_proc_ls_prof_wR_expected      0.030     
_refine_special_details
;
;
 
_refine_ls_structure_factor_coef    Inet
_refine_ls_matrix_type              ?
_refine_ls_hydrogen_treatment       noref
_refine_ls_extinction_method        none
_refine_ls_extinction_coef          ?
_refine_ls_number_parameters        80
_refine_ls_number_constraints        3         
_refine_ls_goodness_of_fit_all      1.13       

#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
