#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:03:00
# Database entry: 0.154 Er2Ru2O7
# Cif-like file for the case 0.154


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Er2 Ru2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        176
_citation_page_first            165
_citation_page_last             169
_citation_article_id            .
_citation_year                  2003
_citation_DOI                   10.1016/S0022-4596(03)00384-0

loop_
_citation_author_name
"N. Taira"
"M. Wakeshima"
"Y. Hinatsu"
"A. Tobo"
"K. Ohoyama"






_atomic_positions_source_database_code_ICSD   97533
_atomic_positions_source_other               .

_transition_temperature     90
_experiment_temperature     3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3+ 2 2 special primary 2 .
mGM2+ 1 1 . secondary 2 yes

_exptl_crystal_magnetic_properties_details
;
NPD
Ru orders at 90K and Er at 10K
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep active as primary OP with a special direction
1-dim secondary irrep possible and present.
The collinearity assumed for the model forces the presence of the secondary ire
All possible alternative models do not seem to have been explored and crosschecked.
;

_parent_space_group.name_H-M_alt  'F  d  -3m'
_parent_space_group.IT_number                       227
_parent_space_group.transform_Pp_abc  'a,b,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  '-1/2b+1/2c,1/2b+1/2c,-a;0,0,0'


_space_group_magn.number_BNS  141.554
_space_group_magn.name_BNS  "I  4_1'/a  m'  d"
_space_group_magn.point_group_name  "4'/mm'm"
_space_group_magn.point_group_number  "15.4.56"
_cell_length_a                 10.10630
_cell_length_b                 10.10630
_cell_length_c                 10.10630
_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+1/4,-z+1/4,+1
3 -x+1/4,-y+3/4,z+1/2,+1
4 -x+1/4,y,-z+1/4,+1
5 -x,-y,-z,+1
6 -x,y+1/4,z+1/4,+1
7 x+3/4,y+1/4,-z+1/2,+1
8 x+3/4,-y,z+3/4,+1
9 x+3/4,z+1/4,-y+1/2,-1
10 x+3/4,-z,y+3/4,-1
11 -x,-z,-y,-1
12 -x,z+1/4,y+1/4,-1
13 -x+1/4,-z+3/4,y+1/2,-1
14 -x+1/4,z,-y+1/4,-1
15 x,z,y,-1
16 x,-z+1/4,-y+1/4,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,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
Er1 Er 0.50000 0.50000 0.50000 1
Ru1 Ru 0.00000 0.00000 0.00000 1
O1_1 O 0.33580 0.12500 0.12500 1
O1_2 O 0.12500 0.33580 0.12500 1
O2 O 0.37500 0.37500 0.37500 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
Er1 4.5 0.0 0.0 mx,mz,mz
Ru1 -2. 0.0 0.0 mx,mz,mz

