#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:46:45
# Database entry: 1.1.41 Li2IrO3
# Cif-like file for the case 1.1.41


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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                    'Li2 Ir O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        93
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            195158
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.195158

loop_
_citation_author_name
"S.C. Williams"
"R.D. Johnson"
"F. Freund"
"S. Choi"
"A. Jesche"
"I. Kimchi"
"S. Manni"
"A. Bombardi"
"P. Manuel"
"P. Gegenwart"
"R. Coldea"




_atomic_positions_source_database_code_ICSD   246025
_atomic_positions_source_other               .

_transition_temperature     15
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB1 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
alpha-polymorph
REXS,NPD
positional structure from room temperature icsd file. mixed Li/Ir occupacies of Ir and Li sites in this structure have been disregarded
counterrotation of mixed helical/cycloid spin chains symmetry-dictated by the MSSG of the phase.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
the active irrep fully determines the MSSG
;

_parent_space_group.name_H-M_alt              'C 2/m'
_parent_space_group.IT_number             12
_parent_space_group.transform_Pp_abc    ''

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.319(5) 0.000000 0.000000


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "C2/m1'(\a0\g)00s"
_space_group.magn_point_group_name  "2/m1'"
_space_group.magn_point_group_number  "5.2.13"
_cell_length_a                 5.1633(2)
_cell_length_b                 8.9294(3)
_cell_length_c                 5.1219(2)
_cell_angle_alpha              90
_cell_angle_beta               109.759(3)
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,x2,-x3,-x4,+1
3 -x1,-x2,-x3,-x4,+1
4 x1,-x2,x3,x4,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,x2+1/2,x3,x4,+1
3 x1,x2,x3,x4+1/2,-1
4 x1+1/2,x2+1/2,x3,x4+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
Ir1 Ir 0 0.3332(2) 0 1
Li2 Li 0 0 0 1
Li3 Li 0 0.809(6) 0.5 1
Li4 Li 0 0.5 0.5 1
O1 O 0.252(4) 0.3160(10) 0.759(2) 1
O2 O 0.256(5) 0 0.788(3) 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
Ir1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Ir1 x 1 0 -0.05 0 mxs1
Ir1 y 1 0.40(5) 0 myc1 0
Ir1 z 1 0 -0.30 0 mzs1


