#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:12
# Database entry: 1.83 BaFeO2.5
# Cif-like file for the case 1.83


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Ba Fe O2 .5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        53
_citation_page_first            5911
_citation_page_last             5921
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1021/ic402988y

loop_
_citation_author_name
"O. Clemens"
"M. Groting"
"R. Witte"
"J.M. Perez-Mato"
"C. Loho"
"F.J. Berry"
"R. Kruk"
"K.S. Knight"
"A.J. Wright"
"H. Hahn"
"P.R. Slater"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     720
_experiment_temperature     300

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

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic structure (4 possible)
1-dim active irrep.
;

_parent_space_group.name_H-M_alt  'P  2_1/c'
_parent_space_group.IT_number                       14
_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 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,0,0'


_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 13.9506
_cell_length_b                 11.7281
_cell_length_c                 23.4507
_cell_angle_alpha              90.00
_cell_angle_beta               98.813
_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+1/2,-z+1/2,+1
3 -x+1/2,-y,-z,+1
4 x,-y+1/2,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,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
Ba1 Ba+2 0.0273 0.3517 0.1145 1
Ba2 Ba+2 0.125 0.6141 0.3283 1
Ba3 Ba+2 0.07155 0.1304 0.3215 1
Ba4 Ba+2 0.16285 0.6328 0.0379 1
Ba5 Ba+2 0.02735 0.6176 0.6001 1
Ba6 Ba+2 0.28015 0.3549 0.2558 1
Ba7 Ba+2 0.1772 0.1102 0.0364 1
Fe1 Fe+3 0.26245 0.3531 0.1038 1
Fe2 Fe+3 0.1924 0.5816 0.186 1
Fe3 Fe+3 0.031 0.3996 0.2595 1
Fe4 Fe+3 0.08695 0.1525 0.4707 1
Fe5 Fe+3 0.21795 0.3817 0.3988 1
Fe6 Fe+3 0.13535 0.1045 0.1746 1
Fe7 Fe+3 0.0729 0.6217 0.4644 1
O1 O-2 0 0 0 1
O2 O-2 0.1486 0.7097 0.1485 1
O3 O-2 0.4686 0.277 0.2271 1
O4 O-2 0.0191 0.0449 0.4273 1
O5 O-2 0.004 0.2474 0.0021 1
O6 O-2 0.1477 0.5 0.4297 1
O7 O-2 0.35665 0.2597 0.0766 1
O8 O-2 0.02795 0.1195 0.1079 1
O9 O-2 0.203 -0.0138 0.1436 1
O10 O-2 0.20315 0.2443 0.147 1
O11 O-2 0.05865 0.0036 0.2168 1
O12 O-2 0.225 0.1263 0.2497 1
O13 O-2 0.0972 0.4907 0.211 1
O14 O-2 0.2708 0.4917 0.1449 1
O15 O-2 0.15575 0.2406 0.4261 1
O16 O-2 0.1798 0.3923 0.0364 1
O17 O-2 0.12575 0.3583 0.3225 1
O18 O-2 0.3265 0.3669 0.4636 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
Fe1 2.4(2) 0.0 3.4(1) mx,my,mz
Fe2 -1.9(2) 0.0 -2.6(1) mx,my,mz
Fe3 1.6(2) 0.0 2.4(1) mx,my,mz
Fe4 1.9(2) 0.0 2.9(1) mx,my,mz
Fe5 -2.4(2) 0.0 -3.3(1) mx,my,mz
Fe6 -1.4(2) 0.0 -3.6(1) mx,my,mz
Fe7 1.3(2) 0.0 4.2(1) mx,my,mz

