#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/26/2024 
# This entry from 15/10/2020 has been corrected after a communication of Chang Liu

data_5yOhtAoR
_audit_creation_date            2024-06-26
_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                    "K1 Mn1 F3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Alloys and Compounds"
_citation_journal_volume        842
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            155935
_citation_year                  2020
_citation_DOI                   10.1016/j.jallcom.2020.155935

loop_
_citation_author_name
"K.S. Knight"
"D.D. Khalyavin"
"P. Manuel"
"C.L. Bull"
"P. McIntyre"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  31498
_atomic_positions_source_other               .

_transition_temperature     77
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
The old entry from 15/10/2020 has been corrected after a communication of Chang Liu
NPD
Above TN2=77K, up to TN1=86.8K, another magnetic phase with tetragonal symmetry is reported (see next entry)
The structure has been transfromed here to the standard Pnma setting.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
Weak FM along b
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  62.448
_space_group_magn.name_BNS  "P n' m a'"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.88848(6)
_cell_length_b                 8.34826(9)
_cell_length_c                 5.90193(6)
_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,+1 
3 -x,-y,-z,+1 
4 x,-y+1/2,z,+1 
5 x+1/2,-y+1/2,-z+1/2,-1 
6 -x+1/2,-y,z+1/2,-1 
7 -x+1/2,y+1/2,z+1/2,-1 
8 x+1/2,y,-z+1/2,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
K1 K 0.5124(4) 0.250000 0.0052(8) 1
Mn1 Mn 0.000000 0.000000 0.000000 1
F1 F -0.0026(4) 0.250000 -0.0381(4) 1
F2 F 0.2726(1) 0.0180(2) 0.2278(2) 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
Mn1 0.0 0.0 4.8(2) mx,my,mz 4.8(2) ? ?

