#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/16/2025

data_5yOhtAoR
_audit_creation_date            2025-08-16
_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                    "Ba3 Cr3 Re1 O9"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorganic Chemistry"
_citation_journal_volume        64
_citation_page_first            14361
_citation_page_last             14370 
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1021/acs.inorgchem.5c01630

loop_
_citation_author_name
"Cierra J. Foster"
"Jie Xiong"
"Matt Boswell"
"Weiwei Xie"
"Maxim Avdeev"
"Patrick M. Woodward"

_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     225
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2 2 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Separate Cr and Ce moments are assigned to the Ce/Cr mixed sites. 
Ce moment is assigned a fixed value in the refinemets. 
The opposite sign of the spins in the two independent sites had to be inferred from the figure in the article.
Between 225K and 290K another magnetic phase exists, where the spins align along the hexagonal c axis.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_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,a+2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  63.457
_space_group_magn.name_BNS  "C m c m"
_space_group_magn.point_group_name  "mmm"
_space_group_magn.point_group_number  "8.1.24"
_cell_length_a                 5.6837
_cell_length_b                 9.8444
_cell_length_c                 13.9017
_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 -x,y,-z+1/2,+1 
4 -x,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x,y,z,+1 
7 x,-y,z+1/2,+1 
8 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+1/2,y+1/2,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.00000 0.00000 0.25000 1.
Ba2 Ba 0.00000 0.33333 0.3992(3) 1.
Re1 Re 0.00000 0.00000 0.00000 0.866
Cr1 Cr 0.00000 0.00000 0.00000 0.134
Cr2 Cr 0.00000 0.33333 0.8399(3) 0.933
Re2 Re 0.00000 0.33333 0.8399(3) 0.067
O1_1 O 0.00000 0.511(1) 0.25000 1.
O1_2 O 0.734(2) 0.245(2) 0.25000 1.
O2_1 O 0.00000 0.838(6) 0.422(7) 1.
O2_2 O 0.739(8) 0.420(6) -0.078(3) 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
Re1 -0.51 0.0 0.0 mx,0,0 0.51 ? ?
Cr1 -2.40(5) 0.0 0.0 mx,0,0 2.40(5) ? ?
Cr2 2.40(5) 0.0 0.0 mx,0,0 2.40(5) ? ?
Re2 0.51 0.0 0.0 mx,0,0 0.51 ? ?

