#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 18/09/2018 11:56:37


data_5yOhtAoR
_audit_creation_date            2018-09-18
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Phys. Rev. Materials"
_citation_journal_volume        2
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094406
_citation_year                  2018
_citation_DOI                   10.1103/PhysRevMaterials.2.094406

loop_
_citation_author_name
"A.F. May"
"H. Cao"
"S. Calder"




_atomic_positions_source_database_code_ICSD  75154
_atomic_positions_source_other               .

_transition_temperature  195
_experiment_temperature  5

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

_exptl_crystal_magnetic_properties_details
;
NPD
Small substitution of Ir by Sn produces a drastic change of the structure, with a switch of the orientation of half of the spins with respect to the pure Sr2IrO4, similar to the effect of a magnetic field.
Positional structure not provided. A structure from the icsd for pure Sr2IrO4 has been taken instead.
Refined Ir moment modulus: 0.20(5). Magnitude of the canting is not provided, an approximate one similar to the one of pure Sr2IrO4 (see #1.77) has been taken.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
Weak FM along the a or b directions.
2-dim irrep active, special OP direction
Component along z is NOT symmetry allowed
;

_parent_space_group.name_H-M_alt  'I 4_1/a c d'
_parent_space_group.IT_number                       142
_parent_space_group.transform_Pp_abc  'a,b,c;0,-1/4,1/8'

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  'c,b,-a;1/4,0,3/8'



_space_group_magn.number_BNS  73.551
_space_group_magn.name_BNS  "I b' c' a"
_cell_length_a             5.48460
_cell_length_b             5.48460
_cell_length_c             25.79770
_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+1/2,-z+3/4,+1
3 -x+1/2,-y,-z+3/4,+1
4 -x+1/2,y+1/2,z,+1
5 -x,-y,z,-1
6 -x+1/2,y,-z+1/4,-1
7 x+1/2,y,-z+3/4,-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+1/2,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1_1 Sr 0.00000 0.00000 0.17573 1.
Sr1_2 Sr  0.00000 0.50000 0.42573 1.
Ir1 Ir 0.00000 0.00000 0.00000 0.92
Sn1 Sn 0.00000 0.00000 0.00000 0.08
O1 O 0.19810 0.19810 0.25000 0.861
O2 O 0.30190 0.30190 0.25000 0.139
O3_1 O 0.00000 0.00000 0.07974 1.
O3_2 O  0.00000 0.50000 0.32974 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
Ir1 0.05 0.19 0.00000 mx,my,0
