#\#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  30
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ4-   1  1  .  primary  5  .
mGM3+  1  1  .  primary  8  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
Moments in the shared Fe/Mn sites are assigned to the Fe positions
See #1.391 for the phase above 30K (up to 90K), where only the moments of the Fe2 and Fe4 sites are ordered.
Materials with composition Fe3-xMnxBO5 and x<=1  have similar structures with the same MSG.
The structure here refers to x=1. The reference also reports moment values for x=0.75.
See #0.389 for the magnetic structure of a related material (x=1.5) from the same reference
;

_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal magnetic symmetry
Two irreps with different propagation vectors are involved in the magnetic ordering, as a consequence of two consecutive transitions, one at 90K (mZ4-, for Fe2 and Fe4 sites) and a second 30K (mGM3+, for Fe1 and Fe3 sites).
FM along a (parent setting Pbam)
Despite their similar labels, the standard setting of the MSG of the structure requires a transformation of the unit cell and origin indicated above with respect to the parent space group.
Ferroelectricity and linear magnetoelectric effects are symmetry forbidden
Despite the similarity of the spin arrangement with the one of Fe3BO5 (see 0.387), its MSG is very 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.
The relative sign of the moments between the sets of sites [Fe2,Fe4] and [Fe1,Fe3] is arbitrary, as they correspond to different 1-dim irreps and different relative signs describe equivalent domains-related arrangements.
;

_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]
k2 [0 0 0]

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



_space_group_magn.number_BNS  55.358
_space_group_magn.name_BNS  "P b' a  m'"
_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+1/2,+1
3 -x,-y,-z+1/2,+1
4 -x+1/2,y+1/2,z,+1
5 -x+1/2,y+1/2,-z+1/2,-1
6 -x,-y,z,-1
7 x+1/2,-y+1/2,z,-1
8 x,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
Fe1 Fe 0.00000 0.00000 0.00000 0.5
Fe2_1 Fe 0.00000 0.50000 0.25000 0.9
Fe2_2 Fe  0.00000 0.50000 0.75000 0.9
Fe3 Fe 0.00010 0.27530 0.00000 0.44
Fe4_1 Fe 0.74110 0.38630 0.25000 0.9
Fe4_2 Fe  0.74110 0.38630 0.75000 0.9
Mn1 Mn 0.00000 0.00000 0.00000 0.5
Mn2_1 Mn 0.00000 0.50000 0.25000 0.1
Mn2_2 Mn  0.00000 0.50000 0.75000 0.1
Mn3 Mn 0.00010 0.27530 0.00000 0.56
Mn4_1 Mn 0.74110 0.38630 0.25000 0.1
Mn4_2 Mn  0.74110 0.38630 0.75000 0.1
B1_1 B 0.27100 0.36100 0.25000 1.
B1_2 B  0.27100 0.36100 0.75000 1.
O1_1 O 0.84300 0.04320 0.25000 1.
O1_2 O  0.84300 0.04320 0.75000 1.
O2 O 0.38520 0.07670 0.00000 1.
O3_1 O 0.62560 0.13860 0.25000 1.
O3_2 O  0.62560 0.13860 0.75000 1.
O4 O 0.11350 0.14100 0.00000 1.
O5_1 O 0.83800 0.23610 0.25000 1.
O5_2 O  0.83800 0.23610 0.75000 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 1.6(4) 0.00000 0.00000 mx,my,0
Fe2_1 0.00000 3.0(1) 0.00000 mx,my,0
Fe2_2 0.00000 -3.0 0.00000 mx,my,0
Fe3 -1.6 0.00000 0.00000 mx,my,mz
Fe4_1 0.00000 2.2(1) 0.00000 mx,my,0
Fe4_2 0.00000 -2.2 0.00000 mx,my,0

