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#                                                                            #
# Fe-I             # FeI2                                          # 1432938 #
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data_1432938
_audit_creation_date                     2024-10-08
_audit_creation_method

# Entry summary

_chemical_formula_structural             'Fe I~2~'
_chemical_formula_sum                    'Fe I2'
_chemical_name_mineral                   ?
_chemical_compound_source                ?
_chemical_name_structure_type            CdI₂,hP3,164
_chemical_formula_weight                 309.7

# Bibliographic data

_publ_section_title
'Pressure-induced structural transformations in the Mott insulator FeI₂'    
_journal_coden_ASTM                      PRBMDO
_journal_name_full
'Phys. Rev. B: Condens. Matter Mater. Phys.'                                  
_journal_year                            2003
_journal_volume                          68
_journal_page_first                      1
_journal_page_last                       9
_journal_language                        English
loop_
 _publ_author_name
 _publ_author_address
'Rozenberg G.K.'
;
Tel Aviv University (TAU)
School of Physics and Astronomy
Tel Aviv
Israel
;
'Pasternak M.P.'
;
Tel Aviv University (TAU)
School of Physics and Astronomy
Tel Aviv
Israel
;
'Xu W.M.'
;
Tel Aviv University (TAU)
School of Physics and Astronomy
Tel Aviv
Israel
;
'Dubrovinsky L.S.'
;
Bayreuth University
Bayerisches Geoinstitut (BGI)
Bayreuth
Germany
;
'Osorio Guillen J.M.'
;
Uppsala University
Condensed Matter Theory Group
Uppsala
Sweden
;
'Ahuja R.'
;
Uppsala University
Condensed Matter Theory Group
Uppsala
Sweden
;
'Johansson B.'
;
Uppsala University
Condensed Matter Theory Group
Uppsala
Sweden
;
'Le Bihan T.'
;
European Synchrotron Radiation Facility (ESRF)
Grenoble
France
;

# Standardized crystallographic data

_cell_length_a                           3.671
_cell_length_b                           3.671
_cell_length_c                           5.842
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             68.2
_cell_formula_units_Z                    1
_space_group_IT_number                   164
_space_group_name_H-M_alt                'P -3 m 1'
loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x+y, -x, z'
 3 '-x+y, y, z'
 4 '-x, -x+y, -z'
 5 '-x, -y, -z'
 6 '-y, -x, z'
 7 '-y, x-y, z'
 8 'x, x-y, z'
 9 'x-y, -y, -z'
 10 'x-y, x, -z'
 11 'y, -x+y, -z'
 12 'y, x, -z'
loop_
 _atom_type_symbol
 I
 Fe
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
 I I 2 d 0.333333 0.666667 0.286 1
 Fe Fe 1 a 0 0 0 1


_exptl_crystal_colour                    ?
_exptl_crystal_density_meas              ?
_exptl_crystal_density_diffrn            7.54
_cell_measurement_temperature            298
_cell_measurement_pressure               1.69e+07
_cell_measurement_radiation              'X-rays, synchrotron'
_cell_measurement_wavelength             0.4246
_pd_proc_wavelength                      0.4246
_cell_measurement_reflns_used            ?
_diffrn_ambient_pressure                 1.69e+07
_diffrn_ambient_temperature              298
_diffrn_measurement_device               'automatic diffractometer'
_diffrn_measurement_device_type
'France, Grenoble, European Synchrotron Radiation Facility ESRF, ID30'        
_diffrn_radiation_type                   'X-rays, synchrotron'
_diffrn_radiation_wavelength             0.4246
_diffrn_reflns_number                    ?
_diffrn_reflns_theta_min                 1.5
_diffrn_reflns_theta_max                 11.5
_pd_proc_2theta_range_min                3
_pd_proc_2theta_range_max                23
_exptl_absorpt_coefficient_mu            ?
_exptl_absorpt_correction_type           ?
_computing_structure_solution            'starting values from the literature'
_refine_ls_number_parameters             ?
_refine_ls_number_reflns                 ?
_refine_ls_R_factor_gt                   ?
_refine_ls_wR_factor_gt                  ?
_pd_proc_ls_proof_R_factor               0.012
_pd_proc_ls_proof_wR_factor              0.019
_refine_ls_R_I_factor                    ?

# End of data set 1432938

