#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/23/2022

data_5yOhtAoR
_audit_creation_date            2022-11-23
_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                    "Yb2 Ir2 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        101
_citation_page_first            .
_citation_page_last             .
_citation_article_id            104404
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.101.104404

loop_
_citation_author_name
"H. Jacobsen"
"C. D. Dashwood"
"E. Lhotel"
"D. Khalyavin"
"P. Manuel"
"R. Stewart"
"D. Prabhakaran"
"D. F. McMorrow"
"A. T. Boothroyd"

_temperature_position_structure         1.5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2
_experiment_temperature     0.040

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 2 .
mGM4+ 3 1 special primary 4 . 

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 1.5K
The direction of the Yb FM spin arrangement is undetermined. Here one of the directions of maximal symmetry is chosen arbitrarily.
The Ir ordering according to the irrep mGM2+ takes place at 150K
Ir moment components are given here with non-significant digits to be consistent with the reported moment modulus.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two irreps involved, one for Ir and the other one for Yb. 
;

_parent_space_group.name_H-M_alt  'F d -3 m'
_parent_space_group.IT_number                       227
_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  '1/2a-1/2c,-1/2a+1/2b,a+b+c;0,0,0'

_space_group_magn.number_BNS  166.101
_space_group_magn.name_BNS  "R -3 m' "
_space_group_magn.point_group_name  "-3m'"
_space_group_magn.point_group_number  "20.5.75"
_cell_length_a                 10.10400
_cell_length_b                 10.10400
_cell_length_c                 10.10400
_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 z,x,y,+1 
3 y,z,x,+1 
4 -x,-y,-z,+1 
5 -z,-x,-y,+1 
6 -y,-z,-x,+1 
7 -z,-y,-x,-1 
8 -x,-z,-y,-1 
9 -y,-x,-z,-1 
10 z,y,x,-1 
11 x,z,y,-1 
12 y,x,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 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
Yb1_1 Yb 0.50000 0.50000 0.50000 1
Yb1_2 Yb 0.25000 0.75000 0.00000 1
Ir1_1 Ir 0.00000 0.00000 0.00000 1
Ir1_2 Ir 0.75000 0.25000 0.50000 1
O1 O 0.37500 0.37500 0.37500 1
O2_1 O 0.34000 0.12500 0.12500 1
O2_2 O 0.41000 0.12500 0.62500 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
Yb1_1 0.33 0.33 0.33 mx,mx,mx 0.57(2) ? ?
Yb1_2 0.33 0.33 0.33 mx,mx,mz 0.57(2) ? ?
Ir1_1 0.254 0.254 0.254 mx,mx,mx 0.44(1) ? ?
Ir1_2 -0.254 -0.254 0.254 mx,mx,mz 0.44(1) ? ?

