#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/31/2026

data_5yOhtAoR
_audit_creation_date            2026-03-31
_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                    "Ca3 Co1.04 Mn0.96 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        100
_citation_page_first            .
_citation_page_last             .
_citation_article_id            047601
_citation_year                  2008
_citation_DOI                   10.1103/PhysRevLett.100.047601

loop_
_citation_author_name
"Y. J. Choi"
"H. T. Yi"
"S. Lee"
"Q. Huang"
"V. Kiryukhin"
"S.-W. Cheong"

_temperature_position_structure         300
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  93775
_atomic_positions_source_other               .

_transition_temperature     15
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary 1 .
mGM2- 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure is not given in the reference. Here a model is used with non-mixed occupancies of Mn and Co at room temperature, retrieved from the ICSD.The compositin of the compound in the reference is however Ca3Co1.04Mn0.96O6.
;

_active_magnetic_irreps_details
;
1k magnetic structure
two 1-dim irreps involved
The relative sign between the spins of Co1 and Mn1 in asymmetric unit is irrelevant as its change corresponds to symmetry equivalent domains.
Polar MSG along c. Possible magnetically induced electric polarization (Multiferroic of type II).
;

_parent_space_group.name_H-M_alt  'R -3  c'
_parent_space_group.IT_number                       167
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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


_space_group_magn.number_BNS  161.69
_space_group_magn.name_BNS  "R 3 c.1"
_space_group_magn.point_group_name  "3m.1"
_space_group_magn.point_group_number  "19.1.68"
_cell_length_a                 9.13140
_cell_length_b                 9.13140
_cell_length_c                 10.58170
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+2/3,z+2/3,+1 
3 x+2/3,y+1/3,z+1/3,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.36210 0.00000 0.25000 1
Mn1 Mn 0.00000 0.00000 0.00000 1
Co1 Co 0.00000 0.00000 0.25000 1
O1_1 O 0.17790 0.02470 0.10800 1
O1_2 O 0.02470 0.17790 0.39200 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 1.93(3) 0,0,mz 1.93(3) ? ?
Co1 0.0 0.0 0.66(3)  0,0,mz 0.66(3)  ? ?

