#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:00:04
# Database entry: 0.133 Ni3B7O13Cl
# Cif-like file for the case 0.133


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 3Cl'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Ferroelectrics"
_citation_journal_volume        204
_citation_page_first            83
_citation_page_last             95
_citation_article_id            .
_citation_year                  1997
_citation_DOI                   10.1080/00150199708222190

loop_
_citation_author_name
"Y Z.-G."
"P. Schobinger-Papamantellos"
"S.-Y. Mao"
"C. Ritter"
"E. Suard"
"M. Sato"
"H. Schmid"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     9
_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 Ni1 moment has opposite relative direction with respect to those of Ni2 and Ni3 in Table IV and in Figure 3 of the reference. Here the relative signs in the Table have been taken.
The atomic positions are from a measurement at 20K.
;

_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 the observed weak FM can be considered a ferrimagnetic effect.
High-temperature parent structure above 610K has 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                 8.5057(2)
_cell_length_b                 8.4931(1)
_cell_length_c                 12.0274(2)
_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 0.75410(74) 0.2490(22) 0.2791(7) 1
Ni2 Ni 0.4865(16) 0.5276(10) 0.5570(13) 1
Ni3 Ni -0.0188(16) 0.0349(11) 0.5563(13) 1
Cl1 Cl 0.79245(71) 0.2533(22) 0.5731 1
B1 B 0.5111(20) 0.4986(18) 0.3092(19) 1
B2 B 0.2562(12) 0.2462(25) 0.5525(10) 1
B3 B 0.0017(21) -0.0067(21) 0.3037(19) 1
B4 B 0.4480(11) 0.2505(24) 0.4087(11) 1
B5 B 0.2479(22) 0.4013(23) 0.2236(20) 1
B6 B 0.9052(14) 0.7478(26) 0.8770(13) 1
B7 B 0.7506(23) 0.8995(23) 0.7214(19) 1
O1 O 0.23490 0.2537(32) 0.2938(12) 1
O2 O 0.5432(24) 0.3267(22) 0.32478(16) 1
O3 O 0.3790(22) 0.3322(18) 0.4894(16) 1
O4 O 0.9576(23) 0.1592(20) 0.3230(16) 1
O5 O 0.3132(18) 0.3681(18) 0.1202(16) 1
O6 O 0.1632(23) 0.9713(20) 0.2863(15) 1
O7 O 0.1286(21) 0.1693(19) 0.4804(16) 1
O8 O 0.3297(21) 0.5215(19) 0.2888(15) 1
O9 O 0.1794(18) 0.1154(17) 0.1207(14) 1
O10 O 0.9508(23) 0.5884(18) 0.8999(16) 1
O11 O 0.5491(22) 0.9139(18) 0.91014(17) 1
O12 O 0.9125(23) 0.5483(17) 0.7030(16) 1
O13 O 0.5904(22) 0.9349(18) 0.7044(15) 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 1.65 0.0 0.0 mx,my,mz
Ni2 0.0 0.79 0.0 mx,my,mz
Ni3 0.0 -0.79 0.0 mx,my,mz

