#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-11
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        101
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            094418
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.101.094418

loop_
_citation_author_name
"F. Damay"
"J. Sottmann"
"F. Laine"
"L. Chaix"
"M. Poienar"
"P. Beran"
"E. Elkaim"
"F. Fauth"
"L. Nataf"
"A. Guesdon"
"A. Maignan"
"C. Martin"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  90
_experiment_temperature  70

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ4-   1  1  .  primary  5  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
See #2.43 for the phase below 30K, where also the moments of the Fe1 and Fe3 sites become ordered according to a different irrep with different k=(0,0,0)
Materials with composition Fe3-xMnxBO5 and x<=1  have similar structures with the same MSG. The structure here refers to x=1.
Moments in the shared Fe/Mn sites are assigned to the Fe positions
Moment values only approximate (taken from a figure of the original reference).
See #0.389 for the magnetic structure of a related material (x=1.5) from the same reference
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary.
Moments of Fe1 and Fe3 sites remain disordered. They order at 30K according to a different order parameter
Ferroelectricity and linear magnetoelectric effects are symmetry forbidden
Despite the similarity of the spin arrangement with the one of Fe3BO5 in its intermediate magnetic phase (see 0.386), its MSG is different. The reason for the different symmetries is the additional structural distortion present in Fe3BO5 as a consequence of a structural phase transition, which makes different its parent paramagnetic symmetry.
;

_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 [0 0 1/2]

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



_space_group_magn.number_BNS  62.451
_space_group_magn.name_BNS  "P_b n m a"
_cell_length_a             9.52230
_cell_length_b             12.42830
_cell_length_c             6.18280
_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+1/2,-z,+1
3 -x,-y,z+1/2,+1
4 x+1/2,-y+1/2,-z+1/2,+1
5 -x,-y,-z+1/2,+1
6 x+1/2,-y+1/2,z+1/2,+1
7 x,y,-z,+1
8 -x+1/2,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,y,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
Fe1 Fe 0.00000 0.00000 0.00000 0.5
Fe2 Fe 0.00000 0.50000 0.25000 0.9
Fe3 Fe 0.00010 0.27530 0.00000 0.44
Fe4 Fe 0.74110 0.38630 0.25000 0.9
Mn1 Mn 0.00000 0.00000 0.00000 0.5
Mn2 Mn 0.00000 0.50000 0.25000 0.1
Mn3 Mn 0.00010 0.27530 0.00000 0.56
Mn4 Mn 0.74110 0.38630 0.25000 0.1
B1 B 0.27100 0.36100 0.25000 1.
O1 O 0.84300 0.04320 0.25000 1.
O2 O 0.38520 0.07670 0.00000 1.
O3 O 0.62560 0.13860 0.25000 1.
O4 O 0.11350 0.14100 0.00000 1.
O5 O 0.83800 0.23610 0.25000 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 0.0 0.0 0.0 0,0,0
Fe2 0.0 2.5 0.0 mx,my,0
Fe3 0.0 0.0 0.0 0,0,mz
Fe4 0.0 1.8 0.0 mx,my,0

