#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:08:11
# Database entry: 1.48 HoNiO3
# Cif-like file for the case 1.48


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                    'Ho Ni O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        64
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144417
_citation_year                  2001
_citation_DOI                   10.1103/physrevb.64.144417

loop_
_citation_author_name
"M.T. Fernandez-Diaz"
"J.A. Alonso"
"M.J. Martinez-Lope"
"M.T. Casais"
"J.L. Garcia-Munoz"





_atomic_positions_source_database_code_ICSD   88042
_atomic_positions_source_other               .

_transition_temperature     145
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2+ 1 1 . primary ? ?
mY2- 1 1 . primary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
parent setting non-standard P21/n
parent is charge ordered distorted with respect to a Pbnm structure
insulator phase. Posible ferrolectricity (polarization along b).
Possible multiferroic.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2 active primary irreps. They merge into one mT irrep when considered from Pbnm as parent
;

_parent_space_group.name_H-M_alt  'P  2_1/n'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,a+c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-a,-b,a/2+c/2;5/8,0,7/8'


_space_group_magn.number_BNS  4.10
_space_group_magn.name_BNS  "P_a  2_1"
_space_group_magn.point_group_name  "21'"
_space_group_magn.point_group_number  "3.2.7"
_cell_length_a                 10.3640
_cell_length_b                 5.5105
_cell_length_c                 14.8467
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0840
_cell_angle_gamma              90.0000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -x+3/4,y+1/2,-z+1/4,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y,z+1/2,+1
3 x+1/2,y,z,-1
4 x,y,z+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho1_1 Ho -0.00909 0.07177 0.12515 1
Ho1_2 Ho 0.00909 -0.07177 -0.12515 1
Ni1 Ni 0.25000 0.00000 0.00000 1
Ni2 Ni 0.25000 0.00000 0.25000 1
O1_1 O 0.04915 -0.53000 0.12235 1
O1_2 O -0.04915 -0.47000 -0.12235 1
O2_1 O 0.85000 -0.69000 0.02470 1
O2_2 O 0.15000 -0.31000 -0.02470 1
O3_1 O 0.09350 -0.79400 -0.02590 1
O3_2 O -0.09350 -0.20600 0.02590 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
Ho1_1 0.0 0.0 0.0 mx,my,mz
Ho1_2 0.0 0.0 0.0 mx,my,mz
Ni1 0.9 0.0 1.1 mx,my,mz
Ni2 0.35 0.0 -0.4 mx,my,mz

