#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/31/2022

data_5yOhtAoR
_audit_creation_date            2022-01-31
_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                    "Lu Ni O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Dalton Trans."
_citation_journal_volume        51
_citation_page_first            2278
_citation_page_last             2286
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1039/d1dt03571a

loop_
_citation_author_name
"F. Serrano-Sanchez"
"M. T. Fernandez-Diaz"
"J. L. Martinez"
"J. A. Alonso"

_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     125
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2+ 1 1 . primary 3 ?
mY2- 1 1 . primary 3 ?

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting P12_1/n1
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two active primary irreps. One for each Ni site (there is no irrep common to both Ni sites)
Insulator phase. 
The MSG is polar along b. Magnetic-induced ferrolectricity along b is symmetry-allowed.
;

_parent_space_group.name_H-M_alt  'P 2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'c,b,-1/2a+1/2c;-1/8,0,1/8'

_space_group_magn.number_BNS  4.10
_space_group_magn.name_BNS  "P_a 2_1"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 10.20870
_cell_length_b                 5.49720
_cell_length_c                 14.65040
_cell_angle_alpha              90.00
_cell_angle_beta               90.18
_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+3/4,y+1/2,-z+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,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
Ni1 Ni 0.25000 0.00000 0.00000 1
Ni2 Ni 0.25000 0.00000 0.25000 1
Lu1_1 Lu 0.48985 0.07910 0.12565 1
Lu1_2 Lu 0.51015 0.92090 0.87435 1
O1_1 O 0.05555 0.46180 0.12165 1
O1_2 O 0.94445 0.53820 0.87835 1
O2_1 O 0.34715 0.30940 0.02600 1
O2_2 O 0.65285 0.69060 0.97400 1
O3_1 O 0.09060 0.20050 0.47105 1
O3_2 O 0.90940 0.79950 0.52895 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
Ni1 1.00(8) 0.0 1.03(8) mx,my,mz 1.4(1) ? ?
Ni2 0.48(4) 0.0 -0.49(4) mx,my,mz 0.7(1) ? ?

