#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:00:09
# Database entry: 0.135 Ni3B7O13Br
# Cif-like file for the case 0.135


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                    'Ni3 B7 O1 3Br'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Ferroelectrics"
_citation_journal_volume        146
_citation_page_first            81
_citation_page_last             97
_citation_article_id            .
_citation_year                  1993
_citation_DOI                   10.1080/00150199308008529

loop_
_citation_author_name
"S.Y. Mao"
"F. Kubel"
"H. Schmid"
"P. Schobinger"
"P. Fischer"






_atomic_positions_source_database_code_ICSD   79127
_atomic_positions_source_other               .

_transition_temperature     30
_experiment_temperature     8

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 36K.
An alternative second model with null moment for Ni1 is also proposed.
Similar models for a measurement at 24K are 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 398K, 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                 8.51600
_cell_length_b                 8.49500
_cell_length_c                 12.03400
_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
Ni1 Ni 0.74400 0.24900 0.73000 1
Ni2 Ni 0.98800 0.47500 0.50100 1
Ni3 Ni 0.98500 0.02400 0.50200 1
Br1 Br 0.77300 0.25000 0.51176 1
B1 B 0.49400 0.48300 0.74500 1
B2 B 0.25300 0.25200 0.49700 1
B3 B 0.99400 0.99500 0.74500 1
B4 B 0.04600 0.26400 0.85100 1
B5 B 0.75300 0.59300 0.67200 1
B6 B 0.39600 0.25100 0.83100 1
B7 B 0.75800 0.90900 0.67200 1
O1 O 0.75300 0.75100 0.73900 1
O2 O 0.95600 0.32500 0.78500 1
O3 O 0.88300 0.67300 0.44100 1
O4 O 0.53100 0.17300 0.78000 1
O5 O 0.68200 0.64000 0.58000 1
O6 O 0.83400 0.02700 0.73700 1
O7 O 0.13900 0.17800 0.43800 1
O8 O 0.65900 0.47400 0.73300 1
O9 O 0.82100 0.87700 0.57500 1
O10 O 0.43400 0.41300 0.84900 1
O11 O 0.04700 0.07900 0.85400 1
O12 O 0.91400 0.55700 0.65700 1
O13 O 0.57200 0.94200 0.65600 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
Ni1 3.51(5) 0.0 0.6(2) mx,my,mz
Ni2 0.0 1.31(7) 0.2(1) mx,my,mz
Ni3 0.0 -1.31(7) -0.5(1) mx,my,mz

