#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/30/2021 

data_5yOhtAoR
_audit_creation_date            2021-09-30
_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                    "Ce5 Te O8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        60
_citation_page_first            13990
_citation_page_last             14001
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/acs.inorgchem.1c01131

loop_
_citation_author_name
"S. Podchezertsev"
"N. Barrier"
"A. Pautrat"
"E. Suard"
"M. Retuerto"
"J. A. Alonso"
"M. T. Fernandez-Diaz"
"J. Rodriguez-Carvajal"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     45
_experiment_temperature     30

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4 3 3 special primary 8 .
mDT3 6 2 general primary 15 .
mDT3 6 2 general primary 15 .
mGM1 1 1 .  secondary 2 no
mGM3 2 2 special secondary 5 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 293K
Below 27K another incommensurate phase is reported.
A disordered Co/Te polymorph also exists with a commensurate ferrimagnetic phase.
The structure here is according to a private complementary communication from J. Rodriguez-Carvajal, which corrects and completes the information present in Table 4 of the publication.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
From the viewpoint of Landau theory, three order parameters are present in this magnetic ordering, according to three irreps, one for k=0 and two incommensurate modulations according to the same irrep mDT3, but phase shifted, so that the symmetry operations transforning k into -k disappear from the magnetic superspace group (MSSG). Otherwise, with a modulation according to irrep mDT3 the MSSG would also keep the binary axes perpendicular to the c axes.
As the MSSG does not include any operation transforming k into -k, the phase of one of the atomic modulations can be chosen arbitrarily.
;

_parent_space_group.name_H-M_alt  "P 4_3 3 2"
_parent_space_group.IT_number             212
_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 0.00000 0.00000 0.0859(3)

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

_space_group.magn_ssg_name  "P4_3(0,0,g)0"
_space_group.magn_point_group_name  "4"
_space_group.magn_point_group_number  9.1.29
_cell_length_a                 8.54975(8)
_cell_length_b                 8.54975(8)
_cell_length_c                 8.54975(8)
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,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
Co1_1 Co 0.00062 -0.00062 0.00062 1
Co1_2 Co 0.50062 0.00062 0.49938 1
Co2_1 Co 0.12500 0.13702 0.38702 1
Co2_2 Co 0.62500 0.86298 0.11298 1
Co2_3 Co 0.86298 0.61298 0.12500 1
Te_1 Te 0.62500 0.37500 0.62500 1
O1_1 O 0.37890 0.62110 0.37890 1
O1_2 O 0.87890 0.37890 0.12110 1
O2_1 O 0.35177 0.62680 0.86590 1
O2_2 O 0.85177 0.37320 0.63410 1
O2_3 O 0.86590 0.64823 0.37320 1
O2_4 O 0.36590 0.35177 0.12680 1
O2_5 O 0.37320 0.13410 0.35177 1
O2_6 O 0.87320 0.86590 0.14823 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Co1_1 0.00000 0.00000 -1.25(8) mx,my,mz  1.25(8)  0.00000  180.000
Co1_2 0.00000 0.00000 -1.25(8) mx,my,mz  1.25(8)  0.00000  180.000
Co2_1 0.00000 0.00000 1.56(8)  mx,my,mz  1.56(8)  0.00000  0.00000 
Co2_2 0.00000 0.00000 1.56(8)  mx,my,mz  1.56(8)  0.00000  0.00000 
Co2_3 0.00000 0.00000 1.56(8)  mx,my,mz  1.56(8)  0.00000  0.00000 
                              
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
Co1_1 mod 1 -2.32(7) -2.32(7) ? ?
Co1_1 azi 1 0.00000 90.0000 ? ?
Co1_1 pol 1 90.0000 90.0000 ? ?
Co1_2 mod 1 -2.32(7) -2.32(7) ? ?
Co1_2 azi 1 0.00000 90.0000 ? ?
Co1_2 pol 1 90.0000 90.0000 ? ?
Co2_1 mod 1 2.57(7) 2.57(7) ? ?
Co2_1 azi 1 36(4) 126(4) ? ?
Co2_1 pol 1 90.0000 90.0000 ? ?
Co2_2 mod 1 2.57(7) 2.57(7) ? ?
Co2_2 azi 1 36(4) 126(4) ? ?
Co2_2 pol 1 90.0000 90.0000 ? ?
Co2_3 mod 1 2.57(7) 2.57(7) ? ?
Co2_3 azi 1 36(4) 126(4) ? ?
Co2_3 pol 1 90.0000 90.0000 ? ?
Co1_1 x 1 -2.32(7) 0.00000  mxc1 mys1
Co1_1 y 1 0.00000 -2.32(7)  myc1 mys1
Co1_1 z 1 0.00000 0.00000   mzc1 mzs1
Co1_2 x 1 -2.32(7) 0.00000 mxc1 mys1
Co1_2 y 1 0.00000 -2.32(7) myc1 mys1
Co1_2 z 1 0.00000 0.00000  mzc1 mzs1
Co2_1 x 1 2.09(5) -1.49(4) mxc1 mys1
Co2_1 y 1 1.49(4) 2.09(5)  myc1 mys1
Co2_1 z 1 0.00000 0.00000  mzc1 mzs1
Co2_2 x 1 2.09(5) -1.49(4) mxc1 mys1
Co2_2 y 1 1.49(4) 2.09(5)  myc1 mys1
Co2_2 z 1 0.00000 0.00000  mzc1 mzs1
Co2_3 x 1 2.09(5) -1.49(4) mxc1 mys1
Co2_3 y 1 1.49(4) 2.09(5)  myc1 mys1
Co2_3 z 1 0.00000 0.00000  mzc1 mzs1


