#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/11/2025 
# From a a file submitted by P. Manuel

data_5yOhtAoR
_audit_creation_date            2025-05-11
_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                    "Gd1 Cr1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Acta Cryst. B"
_citation_journal_volume        81
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            .
_citation_year                  2025
_citation_DOI                   10.1107/S2052520625001921

loop_
_citation_author_name
"Pascal Manuel"
"Dmitry Khalyavin"
"Fabio Orlandi"
"Laurent Chapon"
"Wang Xueyun"
"Sang Wook Cheong"

_temperature_position_structure         20
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     8
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 3 .
mGM2+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Spin reorientation transition at 8K, the mGM4+ irreps is present also at higher temperature up to 170K
The Cr sublattice induces a polarized moment on the Gd sublattice along the a axis of the parent Pnma setting
Structure is described in the standard setting of the monoclinic MSG
Positional structure from refinement at 20 K using the parent space group
;

_active_magnetic_irreps_details
;
1k magnetic structure
2 active irreps
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_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  '-c,-a,b+c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  14.79
_space_group_magn.name_BNS  "P 2_1'/c'"
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 5.30453
_cell_length_b                 5.52033
_cell_length_c                 9.26231
_cell_angle_alpha              90.00000
_cell_angle_beta               124.93874
_cell_angle_gamma              90.00000

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+1/2,-z+1/2,-1 
4 x,-y+1/2,z+1/2,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,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
Gd_1 Gd 0.26500 -0.05879 0.25000 1
Cr_1 Cr 0.50000 0.00000 0.00000 1
Cr_2 Cr 0.00000 0.00000 0.50000 1
O1_1 O 0.15440 0.52610 0.25000 1
O2_1 O 0.35080 0.70200 0.04990 1
O2_2 O 0.24900 0.29800 0.54990 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
Gd_1 0.0 -0.53(4) 0.0 Mx,My,Mz 0.53(4) ? ?
Cr_1 0.309(13) 0.0 2.51(4) Mx,My,Mz 2.35(4) ? ?
Cr_2 -0.309(13) 0.0 -2.51(4) Mx,My,Mz 2.35(4) ? ?

