#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/06/2022

data_5yOhtAoR
_audit_creation_date            2022-02-06
_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                    "Fe Ta2 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        62
_citation_page_first            220
_citation_page_last             230
_citation_article_id            .
_citation_year                  1986
_citation_DOI                   10.1016/0022-4596(86)90235-5

loop_
_citation_author_name
"Eicher, S.M."
"Greedan, J.E."
"Lushington, K.J."

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   201754
_atomic_positions_source_other                .

_transition_temperature     8.5
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1+ 4 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD and Mossbauer effect
Position structure from a determination at room temperature
The ambiguity between the 1k and the 2k model is solved through the Mossbauer results
;

_active_magnetic_irreps_details
;
2k magnetic structure
2k maximal symmetry (2 possible)
4-dim irrep with 2 k-vectors involved.
The spin direction is not symmetry dictated; a general spin direction is possible without symmetry breaking and within the same irrep.
;

_parent_space_group.name_H-M_alt  'P  4_2/m  n  m'
_parent_space_group.IT_number                       136
_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 [0 1/2 1/2]

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

_space_group_magn.number_BNS  88.86
_space_group_magn.name_BNS  "I_c 4_1/a"
_space_group_magn.point_group_name  "4/m1'"
_space_group_magn.point_group_number  "11.2.36"
_cell_length_a                 9.49800
_cell_length_b                 9.49800
_cell_length_c                 18.38400
_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 -y+3/4,x+1/4,z+1/4,+1 
3 y+1/4,-x+1/4,z+1/4,+1 
4 -x,-y+1/2,z,+1 
5 -x,-y,-z,+1 
6 y+1/4,-x+3/4,-z+3/4,+1 
7 -y+3/4,x+3/4,-z+3/4,+1 
8 x,y+1/2,-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,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
Fe1 Fe 0.00000 0.00000 0.00000 1
Ta1 Ta 0.00000 0.00000 0.16650 1
O1 O 0.15350 0.15350 0.00000 1
O2_1 O 0.14850 0.14850 0.16100 1
O2_2 O 0.85150 0.85150 0.16100 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 -2.61 2.61 0.0 mx,my,mz 3.69(7) ? ?

