#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:54
# Database entry: 1.1.21 Li2IrO3
# Cif-like file for the case 1.1.21


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        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        113
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            197201
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevLett.113.197201

loop_
_citation_author_name
"A. Biffin"
"R. Johnson"
"I. Kimchi"
"R. Morris"
"A. Bombardi"
"J. Analytis"
"A. Vishwanath"
"R. Coldea"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     39.5
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM3 2 1 . primary 6 .
mSM4 2 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
MRXD
arbitrary moment scale. Absolute moments unknown.
gamma polymorph.
model has three free parameters instead of the 12 allowed by the symmetry.
Positional structure with Cccm space group from a 300K measurement.
;

_active_magnetic_irreps_details
;
1k magnetic structure.
The MSSG is the result of the superposition of two active irrep distortions in quadrature.
Non centrosymmetric, non-polar symmetry.
The symmetry reduction splits most of the atomic positions (space group of the average structure for the MSSG: C222).
Elliptical counter-rotating spin modulations are protected by the MSSG, but four symmetry independent modulations with different components are allowed. These differences are taken as negligible, reducing the number of free spin parameters from 12 to 3.
;

_parent_space_group.name_H-M_alt              'C c c m'
_parent_space_group.IT_number             66
_parent_space_group.transform_Pp_abc    'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.57(1) 0.000000 0.000000


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

_space_group.magn_ssg_name  "C2221'(\a00)s00s"
_space_group.magn_point_group_name  "2221'"
_space_group.magn_point_group_number  "6.2.18"
_cell_length_a                 5.9119
_cell_length_b                 8.4461
_cell_length_c                 17.8363
_cell_angle_alpha              90
_cell_angle_beta               90
_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+1/2,-x4+1/2,+1
4 x1,-x2,-x3+1/2,x4+1/2,+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_1 Ir 0.25 0.25 0.0836 1
Ir1_2 Ir -0.25 -0.25 -0.0836 1
Ir2_1 Ir 0.5 0.5 0.167 1
Ir2_2 Ir -0.5 -0.5 -0.167 1
Li1_1 Li 0 0.5 0.3333 1
Li1_2 Li 0 -0.5 -0.3333 1
Li2_1 Li 0.75 0.25 0.25 1
Li2_2 Li -0.75 -0.25 -0.25 1
Li3_1 Li 0.75 0.25 0.91667 1
Li3_2 Li -0.75 -0.25 -0.91667 1
Li4 Li 0.5 0.5 0.5 1
Li5 Li 0.5 0 0 1
O1_1 O 0.77 0.515 0.087 1
O1_2 O -0.77 -0.515 -0.087 1
O2_1 O 0.72 0.5 0.25 1
O2_2 O -0.72 -0.5 -0.25 1
O3 O 0 0.262 0 1
O4_1 O 0.49 0.262 0.163 1
O4_2 O -0.49 -0.262 -0.163 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_1 0 0 0 0,0,0
Ir1_2 0 0 0 0,0,0
Ir2_1 0 0 0 0,0,0
Ir2_2 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_1 x 1 0 0.65(4) 0 mxs1
Ir1_1 y 1 0 0.58(1) 0 mys1
Ir1_1 z 1 1 0 mzc1 0
Ir1_2 x 1 0 -0.65 0 mxs1
Ir1_2 y 1 0 0.58 0 mys1
Ir1_2 z 1 1 0 mzc1 0
Ir2_1 x 1 0 -0.65 0 mxs1
Ir2_1 y 1 0 -0.58 0 mys1
Ir2_1 z 1 1 0 mzc1 0
Ir2_2 x 1 0 0.65 0 mxs1
Ir2_2 y 1 0 -0.58 0 mys1
Ir2_2 z 1 1 0 mzc1 0


