#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:00:11
# Database entry: 0.136 Co3B7O13Br
# Cif-like file for the case 0.136


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                    'Co3 B7 O1 3Br'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Ferroelectrics"
_citation_journal_volume        162
_citation_page_first            93
_citation_page_last             101
_citation_article_id            .
_citation_year                  1994
_citation_DOI                   10.1080/00150199408245095

loop_
_citation_author_name
"P. Schobinger-papamantellos"
"P. Fischer"
"F. Kubel"
"H. Schmid"






_atomic_positions_source_database_code_ICSD   71553
_atomic_positions_source_other               .

_transition_temperature     17.5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
Ferroelectric. Type I multiferroic.
It belongs to the family of boracites, the first compounds identified as multiferroics.
The atomic positions are from a measurement at 300K.
A similar model at 12K is also reported in the same reference.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active.
weak FM along b. According to the reported structure it can be considered a ferrimagnetic effect.
Above 466K, high-temperature parent structure with F-43c space group.
Switching between ferroelectric domains with opposite polarization implies a 90¼ rotation of the weak FM component.
;

_parent_space_group.name_H-M_alt  'P  c  a  2_1'
_parent_space_group.IT_number                       29
_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  29.101
_space_group_magn.name_BNS  "P  c'  a  2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 8.542(4)
_cell_length_b                 8.573(4)
_cell_length_c                 12.090(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+1/2,-y,z,+1
3 -x,-y,z+1/2,-1
4 -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
Co1 Co 0.75880 0.25200 0.22890 1
Co2 Co 0.48820 0.52540 0.50120 1
Co3 Co 0.98930 0.02520 0.50270 1
Br1 Br 0.76434 0.24940 0.50870 1
B1 B 0.49930 0.49900 0.25020 1
B2 B 0.25680 0.24800 0.49750 1
B3 B 0.99900 0.99700 0.25100 1
B4 B 0.45170 0.25100 0.34990 1
B5 B 0.24780 0.40200 0.17170 1
B6 B 0.90500 0.74900 0.82330 1
B7 B 0.75250 0.90300 0.67230 1
O1 O 0.23290 0.25010 0.24250 1
O2 O 0.54150 0.32950 0.27490 1
O3 O 0.37940 0.32920 0.43380 1
O4 O 0.96820 0.16400 0.26930 1
O5 O 0.32240 0.36250 0.06540 1
O6 O 0.16850 0.97300 0.23080 1
O7 O 0.13940 0.17240 0.42650 1
O8 O 0.33400 0.51950 0.22960 1
O9 O 0.17050 0.12710 0.06500 1
O10 O 0.95120 0.59140 0.84550 1
O11 O 0.54140 0.91100 0.85280 1
O12 O 0.91110 0.54210 0.65020 1
O13 O 0.58930 0.94150 0.65540 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
Co1 4.7(2) 0.0 0.0 mx,my,mz
Co2 0.0 1.6(1) -3.7(2) mx,my,mz
Co3 0.0 -1.6(1) 0.6(2) mx,my,mz

