#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/07/2026

data_5yOhtAoR
_audit_creation_date            2026-04-07
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Bi2 Mn1 O2 F4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater. "
_citation_journal_volume        37
_citation_page_first            5846
_citation_page_last             5856
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1021/acs.chemmater.5c01072

loop_
_citation_author_name
"Jonas Wolber"
"Victor Duffort"
"Delphine Filipiak"
"Xavier Rocquefelte"
"Marielle Huve"
"Theodosios Famprikis"
"Ángel-M. Arevalo-Lopez"
"Oscar Fabelo"
"Olivier Mentre"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     19.8
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2+ 2 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Room-temperature position structure
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,1/2a-1/2b,1/2a+1/2b;0,0,0'


_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A m c a"
_space_group_magn.point_group_name  "mmm.1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.74020
_cell_length_b                 7.74020
_cell_length_c                 16.73600
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,z,+1 
3 -y+1/4,-x+1/4,-z+1/2,+1 
4 y+1/4,x+1/4,-z+1/2,+1 
5 -x,-y,-z,+1 
6 x,y,-z,+1 
7 y+1/4,x+1/4,z+1/2,+1 
8 -y+1/4,-x+1/4,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/4,y+3/4,z+1/2,+1 
3 x+1/2,y+1/2,z,+1 
4 x+3/4,y+1/4,z+1/2,+1 
5 x,y+1/2,z,-1 
6 x+1/4,y+1/4,z+1/2,-1 
7 x+1/2,y,z,-1 
8 x+3/4,y+3/4,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1 Bi 0.00000 0.00000 0.32370 1.
Mn1 Mn 0.00000 0.00000 0.00000 1.
F1 F 0.00000 0.20450 0.53480 0.25
F2_1 F 0.03600 0.03600 0.12315 0.25
F2_2 F 0.96400 0.03600 0.12315 0.25
O1 O 0.00000 0.25000 0.25000 1.

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1 0.0 0.0 3.8(2) 0,0,mz 3.8(2) ? ?

