#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:46:43
# Database entry: 1.1.40 FeOCl
# Cif-like file for the case 1.1.40


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                    'Fe O Cl'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        62
_citation_page_first            14157
_citation_page_last             14163
_citation_article_id            .
_citation_year                  2000
_citation_DOI                   10.1103/PhysRevB.62.14157

loop_
_citation_author_name
"S.R. Hwang"
"W.-H. Li"
"K.C. Lee"
"J.W. Lynn"
"C.-G. Wu"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     80
_experiment_temperature     ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
. . . . . . .

_exptl_crystal_magnetic_properties_details
;
NPD
x component of the k-vector has been taken to be 2/7 approximately
Chirality of the cycloids of the two Fe sites are opposite, while in the figures they have same chirality. The equations have been taken to be correct. Model to be checked because of this inconsistency.
The superspace basic unit cell has been doubled along c with respect to the parent cell to avoid the 1/2 component along c of the wave vector. This is substituted by centering translations in the doubled unit cell.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal superspace symmetry
Only one 4-dim irrep for this propagation vector. No restriction from assuming a single irrep.
figures in reference are inconsistent with equations for the spin modulations in the text.
Point-group symmetry is broken to monoclinic (c unique axis). This is consistent with monoclinic structural distortion within this phase reported in Zhang et al. (PHYSICAL REVIEW B 86, 134428 (2012))
Cycloidal configuration for the spin modulations are symmetry forced. The plane of the rotation is however free on the plane ab
;

_parent_space_group.name_H-M_alt              'P m m n'
_parent_space_group.IT_number             59
_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 0.285714 0.500000 0.000000


_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'

_space_group.magn_ssg_name  "X2/n1'(\a\b0)00s"
_space_group.magn_point_group_name  "2/m1'"
_space_group.magn_point_group_number  "5.2.13"
_cell_length_a                 3.2992
_cell_length_b                 3.7745
_cell_length_c                 15.817
_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+1/2,-x2+1/2,x3,-x4,+1
3 -x1,-x2,-x3,-x4,+1
4 x1+1/2,x2+1/2,-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,x2,x3+1/2,x4+1/2,+1
3 x1,x2,x3,x4+1/2,-1
4 x1,x2,x3+1/2,x4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1 Fe 0.75 0.25 0.0577 1
O1 O 0.25 0.25 0.4755 1
Cl1 Cl 0.25 0.25 0.16505 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
Fe1 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
Fe1 x 1 0 -4.01(5) 0 mxs1
Fe1 y 1 0 0 0 mys1
Fe1 z 1 4.01 0 mzc1 0


