#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:26
# Database entry: 1.88 Mn5Si3
# Cif-like file for the case 1.88


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                    'Mn5 Si3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Mater. Chem."
_citation_journal_volume        22
_citation_page_first            15275
_citation_page_last             15284
_citation_article_id            .
_citation_year                  2012
_citation_DOI                   10.1039/c2jm00154c

loop_
_citation_author_name
"M. Gottschilch"
"O. Gourdon"
"J. Persson"
"C. de la Cruz"
"V. Petricek"
"T. Brueckel"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     100
_experiment_temperature     70

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM3+ 3 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
modulus moment Mn2_1 1.89(6)
Atomic positions and unit cell from experiment at 90K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (8 possible)
The structure suffers a significant orthorhombic distortion with the magnetic ordering.
The effective space group symmetry for the atomic positions is the group Cmcm (Ccmm in the setting used).
another magnetic phase below 60K with monoclinic symmetry.
Parent phase in icsd 185922
;

_parent_space_group.name_H-M_alt  'P  6_3/m  c  m'
_parent_space_group.IT_number                       193
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1/2 0]

_parent_space_group.child_transform_Pp_abc  'a,a+2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'b,-a,c;0,0,0'


_space_group_magn.number_BNS  60.431
_space_group_magn.name_BNS  "P_C  b  c  n"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 6.89695(2)
_cell_length_b                 11.9085(3)
_cell_length_c                 4.79666(3)
_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+1/2,y+1/2,-z,+1
3 x,-y,-z+1/2,+1
4 -x+1/2,-y+1/2,z+1/2,+1
5 -x,-y,-z,+1
6 x+1/2,-y+1/2,z,+1
7 -x,y,z+1/2,+1
8 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
2 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
Mn1 Mn 0.00000 0.33245(14) 0.00000 1
Mn2_1 Mn 0.7363(3) 0.50000 0.25000 1
Mn2_2 Mn 0.3825(2) 0.38271(11) 0.25000 1
Si1_1 Si 0.1002(2) 0.50000 0.25000 1
Si1_2 Si 0.70051(19) 0.70028(10) 0.25000 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 0.0 0.0 0.0 mx,0,mz
Mn2_1 0.0 0.0 0.0 mx,0,0
Mn2_2 -0.26 1.87 0.0 mx,my,0

