#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/02/2022

data_5yOhtAoR
_audit_creation_date            2022-01-02
_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                    "Ca2 Ni Os O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        28
_citation_page_first            3666
_citation_page_last             3675
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1021/acs.chemmater.6b00254

loop_
_citation_author_name
"R. Morrow"
"K. Samanta"
"T. S. Dasgupta"
"J. Xiong"
"J. W. Freeland"
"D. Haskel"
"P. M. Woodward"

_temperature_position_structure         4
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  152447
_atomic_positions_source_other               .

_transition_temperature     175
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
X-ray magnetic circular dichroism. Data measured at 10K and at 5K are mentioned.
Non-standard setting P2_1/n of the parent space group
A similar structure is reported for Ca2CoOsO6, but the postional structure is not reported, and no positional structure for this compoound was found in the ICSD.
FM on the ac plane
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_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 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,-a+c;0,0,0'

_space_group_magn.number_BNS  14.79
_space_group_magn.name_BNS  "P 2_1'/c' "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 5.36080
_cell_length_b                 5.54300
_cell_length_c                 7.61760
_cell_angle_alpha              90.00
_cell_angle_beta               90.29
_cell_angle_gamma              90.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.98770 0.05670 0.24910 1
Ni1 Ni 0.50000 0.00000 0.00000 1
Os1 Os 0.50000 0.00000 0.50000 1
O1 O 0.09320 0.47300 0.24160 1
O2 O 0.71050 0.30600 0.04530 1
O3 O 0.19080 0.21450 0.95200 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
Ni1 2.6 0.0 0.0 mx,my,mz 2.6 ? ?
Os1 -1.41 0.0 0.0 mx,my,mz -1.41 ? ?

