#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 08/09/2024

data_5yOhtAoR
_audit_creation_date            2024-08-09
_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                    "Ca3 Ru2 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW RESEARCH"
_citation_journal_volume        5
_citation_page_first            .
_citation_page_last             .
_citation_article_id            013040
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevResearch.5.013040

loop_
_citation_author_name
"Q. Faure"
"C. D. Dashwood"
"C. V. Colin"
"R. D. Johnson"
"E. Ressouche"
"G. B. G. Stenning"
"J. Spratt"
"D. F. McMorrow"
"R. S. Perry"

_temperature_position_structure         8
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  153776
_atomic_positions_source_other               .

_transition_temperature     46.7
_experiment_temperature     45

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY2 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard parent setting Bb2-1m
Position structure is not given. Here the position structure at 8K from a different work is used
Magnetic phase observed below 46.7K
Between 46.7K and 49.0K an incommensurate phase exists, and above 49K up to 60K another commensurate magnetic phase is reported.
;

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

_parent_space_group.name_H-M_alt  'B b 2_1 m'
_parent_space_group.IT_number                       36
_parent_space_group.transform_Pp_abc  'c,a,b;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 0 0]

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


_space_group_magn.number_BNS  33.154
_space_group_magn.name_BNS  "P_C n a 2_1"
_space_group_magn.point_group_name  "mm2.1'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 5.36770
_cell_length_b                 5.53560
_cell_length_c                 19.52120
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,-z,+1 
3 -x+1/2,y+1/2,z+1/2,+1 
4 x+1/2,y,-z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y,z+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
Ru1 Ru 0.25330 0.75120 0.40110 1
Ca1 Ca 0.73820 0.19490 0.00000 1
Ca2 Ca 0.24430 0.30360 0.31120 1
O1 O 0.81880 0.23090 0.69870 1
O2 O 0.83700 0.77020 0.00000 1
O3 O 0.44740 0.95000 0.08190 1
O4 O 0.94810 0.04580 0.11620 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
Ru1 0.0 1.53(3) 0.0 mx,my,mz 1.53(3) ? ?

