#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:55:10
# Database entry: 0.98 YBaMn2O5.5
# Cif-like file for the case 0.98


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                    'Y Ba Mn2 O5 .5'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        17
_citation_page_first            1835
_citation_page_last             1843
_citation_article_id            .
_citation_year                  2005
_citation_DOI                   10.1021/cm048119k

loop_
_citation_author_name
"C. Perca"
"L. Pinsard-Gaudart"
"A. Daoud-Aladine"
"M.T. Fernandez-Diaz"
"J. Rodriguez-Carvajal"






_atomic_positions_source_database_code_ICSD   152235
_atomic_positions_source_other               .

_transition_temperature     120
_experiment_temperature     1.5

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

_exptl_crystal_magnetic_properties_details
;
NPD
Another phase of lower symmetry having the spins canted along c, with two irreps active is reported
to exist above 120K, up to 140K (see entry 0.99)
Parent setting is not the standard one of Ibam (Icam in the setting used)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim active irrep: this implies the equivalence between the MSG and the irrep assignment
symmetry-allowed weak FM along b (in the setting used)
;

_parent_space_group.name_H-M_alt  'I  c  a  m'
_parent_space_group.IT_number                       72
_parent_space_group.transform_Pp_abc  'a,c,-b;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,c,-b;0,0,0'


_space_group_magn.number_BNS  72.543
_space_group_magn.name_BNS  "I  b'  a'  m"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 8.16120
_cell_length_b                 7.54640
_cell_length_c                 15.27940
_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,-z,+1
3 -x,-y,-z,+1
4 x,-y,z,+1
5 x,-y+1/2,-z,-1
6 -x,-y+1/2,z,-1
7 -x,y+1/2,z,-1
8 x,y+1/2,-z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,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
Y1 Y 0.27290 0.00000 0.00470 1.
Ba1 Ba 0.25350 0.00000 0.25310 1.
Mn1 Mn 0.00000 0.75000 0.88560 1.
Mn2 Mn 0.00000 0.75000 0.62330 1.
O1 O 0.23060 0.27920 0.09840 1.
O2 O 0.00000 0.75000 0.74820 1.
O3 O 0.03430 0.00000 0.09320 1.
O4 O 0.97090 0.00000 0.38440 1.
O5 O 0.50000 0.75000 0.00000 1.
O6 O 0.00000 0.75000 0.00000 0.1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 3.5(1) 0.0 0.0 mx,my,0
Mn2 3.7(1) 0.0 0.0 mx,my,0

