#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/31/2020

data_5yOhtAoR
_audit_creation_date            2020-05-31
_audit_creation_method          "Bilbao Crystallographic Server"


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        92
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            224428
_citation_year                  2015
_citation_DOI                   10.1103/PhysRevB.92.224428

loop_
_citation_author_name
"D.D. Khalyavin"
"A.N. Salak"
"A.B. Lopes"
"N.M. Olekhnovich"
"A.V. Pushkarev"
"Y.V. Radyush"
"E.L. Fertman"
"V.A. Desnenko"
"A.V. Fedorchenko"
"P. Manuel"
"A. Feher"
"J.M. Vieira"
"M.G.S. Ferreira"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     220
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
LD4 2 1 . primary . .
mGM4+ 1 1 . primary 2 .
mLD1  2 1 . secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
Above T_N the structure is incommensurately structural modulated with SSG Imma(00g)s00, corresponding to the presence of the LD4 displacive modulation over the Imma structure.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
Incommensurate structural modulated structure with a k=0 magnetic component.
FM along b is also symmetry allowed but not present in the model. It belongs to the same irrep mGM4+ of Imma associated with the observed  AFM k=0 arrangement. This mGM4+ irrep can be considered one of the two primary irreps, if Imma is taken as parent space group of both the structural and the magnetic distortions.
A magnetic modulation of the Fe moments along the x direction is allowed by the MSSG and it has null amplitude. It corresponds to a secondary irrep distortion (mLD1), which is trilinearly coupled with the two primary irreps.
;

_parent_space_group.name_H-M_alt      "I m m a"
_parent_space_group.IT_number             74
_parent_space_group.transform_Pp_abc  "a,b,c;0,0,0"

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 0.534000


_parent_space_group.child_transform_Pp_abc  "a,b,c;0,0,0"

_space_group.magn_ssg_name   "Im'ma'(00g)s00"
_space_group.magn_point_group_name  "m'm'm"
_space_group.magn_point_group_number  8.4.27
_cell_length_a                 5.6828(3)
_cell_length_b                 7.9533(2)
_cell_length_c                 5.7129(3)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,-x2+1/2,x3,x4+1/2,-1
3 -x1,x2+1/2,-x3,-x4,+1
4 x1,-x2,-x3,-x4+1/2,-1
5 -x1,-x2,-x3,-x4,+1
6 x1,x2+1/2,-x3,-x4+1/2,-1
7 x1,-x2+1/2,x3,x4,+1
8 -x1,x2,x3,x4+1/2,-1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,x2+1/2,x3+1/2,x4,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi1 Bi 0 0.25 0.5097(6) 0.8
La1 La 0 0.25 0.5097(6) 0.2
Fe1 Fe 0 0 0 0.5
Sc1 Sc 0 0 0 0.5
O1 O 0.25 -0.0442(3) 0.25 1
O2 O 0 0.25 0.0843(6) 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 3.84(5) 0,my,mz

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Fe1 x 1 0 0 mxc1 0
Fe1 y 1 0 0 0 0
Fe1 z 1 0 0 0 0


loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Bi1 x 1 -0.0456(11) 0.0397(12)
Bi1 y 1 0 0
Bi1 z 1 0 0
La1 x 1 -0.0456 0.0397
La1 y 1 0 0
La1 z 1 0 0
Fe1 x 1 0 -0.0073(8)
Fe1 y 1 0 0
Fe1 z 1 0 0
Sc1 x 1 0 -0.0073
Sc1 y 1 0 0
Sc1 z 1 0 0
O1 x 1 0 0.0422(12)
O1 y 1 -0.0166(9) 0
O1 z 1 0 -0.0459(12)
O2 x 1 -0.0077(18) -0.0776(15)
O2 y 1 0 0
O2 z 1 0 0

loop_
_atom_site_displace_Fourier_atom_site_sym_constraints_label
_atom_site_displace_Fourier_sym_constraints_axis
_atom_site_displace_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_displace_Fourier_sym_constraints_param_cos
_atom_site_displace_Fourier_sym_constraints_param_sin
Bi1 x 1 dxc1 dxs1
Bi1 y 1 0 0
Bi1 z 1 0 0
La1 x 1 dxc1 dxs1
La1 y 1 0 0
La1 z 1 0 0
Fe1 x 1 0 dxs1
Fe1 y 1 0 0
Fe1 z 1 0 0
Sc1 x 1 0 dxs1
Sc1 y 1 0 0
Sc1 z 1 0 0
O1 x 1 0 dxs1
O1 y 1 dyc1 0
O1 z 1 0 dzs1
O2 x 1 dxc1 dxs1
O2 y 1 0 0
O2 z 1 0 0

