#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/09/2024

data_5yOhtAoR
_audit_creation_date            2024-09-09
_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                    "Bi1 Mn3 Cr4 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Adv. Mater."
_citation_journal_volume        29
_citation_page_first            .
_citation_page_last             .
_citation_article_id            1703435
_citation_year                  2017
_citation_DOI                   10.1002/adma.201703435

loop_
_citation_author_name
"L. Zhou"
"J. Dai"
"Y. Chai"
"H. Zhang"
"S. Dong"
"H. Cao"
"S. Calder"
"Y. Yin"
"X. Wang"
"X. Shen"
"Z. Liu"
"T. Saito"
"Y. Shimakawa"
"H. Hojo"
"Y. Ikuhara"
"M.i Azuma"
"Z. Hu"
"Y. Sun"
"C. Jin"
"Y. Long"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other       

_transition_temperature     48
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH4- 3 3 special primary 3 .
mH4+ 3 3 special primary 3 .
mH1- 1 1 . secondary 1 no


_exptl_crystal_magnetic_properties_details
;
NPD
A ferroelectric transition is supposed to take place at about 135K, but NPD nor XRD detect any deviation from the cubic parent space group. Hence the magnetic structure is reported disregarding the symmetry lowering due to this structural transition, and under this condition the MSG is trigonal and polar, even without considering the mentioned ferroelectric transition.
Above 48K, another magnetic phase exists with only the Cr spins ordered and centrosymmetric and therefore non-polar, in this description, where the ferroelectric phase transition is not included.
The structure is similar to that of LaMn3Cr4O12 (see #1.156), with the difference that the Cr and Mn spin arrangements have opposite relative signs, but the relative sign between the two arrangements is arbitrary as the two posssible signs correspond to two equivalent domains.
;

_active_magnetic_irreps_details
;
1k magnetic structure
mH4+ irrep mode for Mn
mH4- irrep mode for Cr
Separate phase transitions for the ordering of Cr and Mn. Cr moments order at 125K.
MSG (also the irreps) allows non-collinearity with off-axis moment components.
Polar symmetry along the (1,1,1) direction. Type II multiferroic even without considering the independent ferroelectic transitions
Magnetic point group is 3.1' (the reference incorrectly assigns the magnetic point group 3)
;

_parent_space_group.name_H-M_alt  'I m -3'
_parent_space_group.IT_number                       204
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

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


_space_group_magn.number_BNS  146.12
_space_group_magn.name_BNS  "R_I 3"
_space_group_magn.point_group_name  "31'"
_space_group_magn.point_group_number  "16.2.61"
_cell_length_a                 7.39528(11)
_cell_length_b                 7.39528(11)
_cell_length_c                 7.39528(11)
_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 z,x,y,+1 
3 y,z,x,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,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 0.00000 1
Mn1 Mn 0.00000 0.50000 0.50000 1
Cr1_1 Cr 0.25000 0.25000 0.25000 1
Cr1_2 Cr 0.75000 0.75000 0.25000 1
O1_1 O 0.00000 0.3117(3) 0.1776(4) 1
O1_2 O 0.00000 0.6883(3) 0.1776(4) 1
O1_3 O 0.00000 0.3117(3) 0.8224(4) 1
O1_4 O 0.00000 0.6883(3) 0.8224(4) 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 1.33 1.33 1.33 mx,my,mz 2.31(8) ? ?
Cr1_1 -1.60 -1.60 -1.60 mx,mx,mx 2.77(5) ? ?
Cr1_2 -1.60 -1.60 -1.60 mx,my,mz 2.77(5) ? ?

