#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/29/2021 18:44:51

data_5yOhtAoR
_audit_creation_date            2021-10-29
_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                    "Sr2 Fe3 Se2 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        532
_citation_page_first            .
_citation_page_last             .
_citation_article_id            167936
_citation_year                  2021
_citation_DOI                   10.1016/j.jmmm.2021.167936

loop_
_citation_author_name
"H. Guo"
"M.T. Fernandez-Diaz"
"K.T. Lai"
"M. Valldor"
"A.C. Komarek"

_temperature_position_structure         20
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   4829
_atomic_positions_source_other                .

_transition_temperature     42.0(4)
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU2 2 2 general primary 8 .
mS3+S4+ 2 2 general primary 8 .
mS1-S2- 2 2 general secondary 4 no

_exptl_crystal_magnetic_properties_details
;
NPD
See #2.55 for a similar model proposed for this structure at 20K, but having opposite signs for some of the y components of the Fe2 sites.
The structure is reported in the paper with insufficient or ambiguous information. The figures in the paper have been used to infer structure. Some misinterpretation of the figures and/or the information given in the paper may exist.
Above 42K two other magnetic phases are reported. A 1k commensurate one up to 95K with only Fe2 magnetically ordered (see #1.626), and an incommensurate one between 95K and 112K (not included in this database because of insufficient or ambiguous information).
A secondary irrep with k=(1/2,1/2,0) is allowed by the MSG, but not present in the model
;

_active_magnetic_irreps_details
;
2k magnetic structure
Two irreps as primary, one for the Fe2 ordering and another one for Fe1. They represent two order parameters with different temperature transitions (95K for Fe2 (irrep mU2) and 42K for Fe1 (irrep mS3+S4+)). This latter is also responsible of a weak component producing the canting of the Fe2 moments with respect to the c axis.
;

_parent_space_group.name_H-M_alt  'P b a m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]
k2 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+b,c,a;0,0,0'

_space_group_magn.number_BNS  9.40
_space_group_magn.name_BNS  "C_c c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 15.5890
_cell_length_b                 20.3958
_cell_length_c                 7.9786
_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+1/2,y,-z,+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 
3 x,y+1/2,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
Sr1_1 Sr 0.0447 0.1744 0.0000 1
Sr1_2 Sr 0.9554 0.8257 0.0000 1
Sr1_3 Sr 0.2054 0.4244 0.0000 1
Sr1_4 Sr 0.2947 0.0757 0.0000 1
Sr1_5 Sr 0.0447 0.1744 0.5000 1
Sr1_6 Sr 0.9554 0.8257 0.5000 1
Sr1_7 Sr 0.2054 0.4244 0.5000 1
Sr1_8 Sr 0.2947 0.0757 0.5000 1
Fe1_1 Fe 0.0000 0.0000 0.0000 1
Fe1_2 Fe 0.5000 0.5000 0.0000 1
Fe1_3 Fe 0.2500 0.2500 0.0000 1
Fe1_4 Fe 0.7500 0.7500 0.0000 1
Fe2_1 Fe 0.1300 0.0450 0.2500 1
Fe2_2 Fe 0.3800 0.2050 0.7500 1
Fe2_3 Fe 0.1201 0.2950 0.7500 1
Fe2_4 Fe 0.8701 0.9550 0.2500 1
Se1_1 Se 0.2002 0.1675 0.2500 1
Se1_2 Se 0.7999 0.8325 0.2500 1
Se1_3 Se 0.0499 0.4175 0.2500 1
Se1_4 Se 0.4502 0.0825 0.2500 1
O1_1 O 0.0000 0.2500 0.2500 1
O1_2 O 0.2500 0.0000 0.2500 1
O2_1 O 0.1159 0.0430 0.0000 1
O2_2 O 0.8842 0.9570 0.0000 1
O2_3 O 0.1342 0.2930 0.0000 1
O2_4 O 0.3659 0.2070 0.0000 1
O2_5 O 0.1159 0.0430 0.5000 1
O2_6 O 0.8842 0.9570 0.5000 1
O2_7 O 0.1342 0.2930 0.5000 1
O2_8 O 0.3659 0.2070 0.5000 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
Fe1_1 -2.7(2) -1.9(2) 0.0 mx,my,0 3.3(2) ? ?
Fe1_2 -2.7(2) -1.9(2) 0.0 mx,my,0 3.3(2) ? ?
Fe1_3 2.7(2) -1.9(2) 0.0 mx,my,0 3.3(2) ? ?
Fe1_4 2.7(2) -1.9(2) 0.0 mx,my,0 3.3(2) ? ?
Fe2_1 1.54(9) 0.3(2) 3.10(4) mx,my,mz 3.47(6) ? ?
Fe2_2 -1.54(9) -0.3(2) -3.10(4) mx,my,mz 3.47(6) ? ?
Fe2_3 -1.54(9) -0.3(2) -3.10(4) mx,my,mz 3.47(6) ? ?
Fe2_4 1.54(9) 0.3(2) 3.10(4) mx,my,mz 3.47(6) ? ?

