#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:02:57
# Database entry: 0.153 Bi2RuMnO7
# Cif-like file for the case 0.153


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Bi2 Ru Mn O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Power Sources"
_citation_journal_volume        247
_citation_page_first            876
_citation_page_last             882
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1016/j.jpowsour.2013.08.125

loop_
_citation_author_name
"R. Martinez-Coronado"
"J. Alonso"
"V. Cascos"
"M. Fernandez-Diaz"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     20
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 3 3 special primary 1 .
mGM4+ 3 3 special primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
two 3-dim irreps active as primary order parameter
Collinear structure
Possible models of higher symmetry with a single irrep do not seem to have been explored and contrasted.
Weak FM expected along b (for the domain orientation chosen)
;

_parent_space_group.name_H-M_alt  'F  d  -3m'
_parent_space_group.IT_number                       227
_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,c,-b;1/4,0,1/4'


_space_group_magn.number_BNS  70.530
_space_group_magn.name_BNS  "F  d'  d'  d"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 10.20810
_cell_length_b                 10.20810
_cell_length_c                 10.20810
_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+1/4,y,-z+1/4,+1
3 -x+1/2,-y,-z+1/2,+1
4 x+1/4,-y,z+1/4,+1
5 x,-y+1/4,-z+1/4,-1
6 -x+1/4,-y+1/4,z,-1
7 -x+1/2,y+3/4,z+1/4,-1
8 x+1/4,y+3/4,-z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x+1/2,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
Bi1 Bi 0.00000 0.00000 0.00000 0.78
Mn1 Mn 0.00000 0.00000 0.00000 0.22
Ru1 Ru 0.50000 0.50000 0.50000 0.6
Mn2 Mn 0.50000 0.50000 0.50000 0.15
Bi2 Bi 0.50000 0.50000 0.50000 0.25
O1_1_1 O 0.82600(1) 0.12500 0.12500 1.
O1_1_2 O 0.12500 0.82600 0.12500 1.
O1_1_3 O 0.12500 0.12500 0.82600 1.
O2 O 0.12500 0.12500 0.12500 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
Mn1 1.78(2) 0.0 0.0 mx,my,mz

