#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/11/2025
# From 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     2.4
_experiment_temperature     1.5

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 .
mM1 4 2 special primary 6 .
mM2 4 2 special primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Transition driven by the Gd ordering with the mM1 and mM2 irreps
The magnetic order parameter induces a ferroelectric distortion as secondary order parameter. The latter transform as the GM4- irrep of the parent Pnma space group.
The combination of all irreps reduce the symmetry to P1.
Only Gd moments are incommensurately modulated
Positional structure from refinement at 20 K using the parent space group
Basic unit cell used is in the Pbnm setting with respect to the parent structures
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
4 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'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.080000 0.320000 0.000000


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

_space_group.magn_ssg_name  "P1.1(abg)0"
_space_group.magn_point_group_name  "1.1"
_space_group.magn_point_group_number  1.1.1
_cell_length_a                 5.3045
_cell_length_b                 5.5203
_cell_length_c                 7.5929
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+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_1 Gd -0.015 0.05879 0.25 1
Gd_1_2 Gd 0.015 -0.05879 0.75 1
Gd_2_1 Gd 0.515 0.55879 0.25 1
Gd_2_2 Gd -0.515 -0.55879 0.75 1
Cr_1_1 Cr 0.5 0 0 1
Cr_1_2 Cr -0.5 0 0.5 1
Cr_2_1 Cr 0 0.5 0.5 1
Cr_2_2 Cr 0 -0.5 1 1
O1_1_1 O 0.0956 0.4739 0.25 1
O1_1_2 O -0.0956 -0.4739 0.75 1
O1_2_1 O 0.4044 -0.0261 0.25 1
O1_2_2 O -0.4044 0.0261 0.75 1
O2_1_1 O 0.6991 0.298 0.0499 1
O2_1_2 O -0.6991 -0.298 0.5499 1
O2_2_1 O 0.8009 0.798 0.4501 1
O2_2_2 O -0.8009 -0.798 0.9501 1
O2_3_1 O 0.3009 0.702 -0.0499 1
O2_3_2 O -0.3009 -0.702 0.4501 1
O2_4_1 O 0.1991 0.202 0.5499 1
O2_4_2 O -0.1991 -0.202 1.0499 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_1 0 1.07 0 Mx,My,Mz 1.07 ? ?
Gd_1_2 0 1.07 0 Mx,My,Mz 1.07 ? ?
Gd_2_1 0 -1.07 0 Mx,My,Mz 1.07 ? ?
Gd_2_2 0 -1.07 0 Mx,My,Mz 1.07 ? ?
Cr_1_1 1.641 0 1.92 Mx,My,Mz 2.35 ? ?
Cr_1_2 -1.64 0 -1.92 Mx,My,Mz 2.35 ? ?
Cr_2_1 1.64 0 1.94 Mx,My,Mz 2.35 ? ?
Cr_2_2 -1.64 0 -1.92 Mx,My,Mz 2.35 ? ?

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Gd_1_1 x 1 0 4.7 mxc1 mxs1
Gd_1_1 y 1 0 0 myc1 mys1
Gd_1_1 z 1 2.2 0 mzc1 mzs1
Gd_1_2 x 1 0 4.7 mxc1 mxs1
Gd_1_2 y 1 0 0 myc1 mys1
Gd_1_2 z 1 2.2 0 mzc1 mzs1
Gd_2_1 x 1 -4.7 0 mxc1 mxs1
Gd_2_1 y 1 0 0 myc1 mys1
Gd_2_1 z 1 0 -2.2 mzc1 mzs1
Gd_2_2 x 1 4.7 0 mxc1 mxs1
Gd_2_2 y 1 0 0 myc1 mys1
Gd_2_2 z 1 0 2.2 mzc1 mzs1
Cr_1_1 x 1 0 0 mxc1 mxs1
Cr_1_1 y 1 0 0 myc1 mys1
Cr_1_1 z 1 0 0 mzc1 mzs1
Cr_1_2 x 1 0 0 mxc1 mxs1
Cr_1_2 y 1 0 0 myc1 mys1
Cr_1_2 z 1 0 0 mzc1 mzs1
Cr_2_1 x 1 0 0 mxc1 mxs1
Cr_2_1 y 1 0 0 myc1 mys1
Cr_2_1 z 1 0 0 mzc1 mzs1
Cr_2_2 x 1 0 0 mxc1 mxs1
Cr_2_2 y 1 0 0 myc1 mys1
Cr_2_2 z 1 0 0 mzc1 mzs1



