#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:04:15
# Database entry: 1.1 Mn3O4
# Cif-like file for the case 1.1


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                    'Mn3 O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        87
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            014417
_citation_year                  2013
_citation_DOI                   10.1103/physrevb.87.014417

loop_
_citation_author_name
"S. Hirai"
"A.M. dos Santos"
"M.C. Shapiro"
"J.J. Molaison"
"N. Pradhan"
"M. Guthrie"
"C.A. Tulk"
"I.R. Fisher"
"W.L. Mao"





_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     210
_experiment_temperature     60

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX2+ 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
metaestable phase
NPD
Mn1 is Mn+3, Mn2 is Mn+2
Mn2 moment not observed
Mn2 moment only allowed along z
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (from 8 possible)
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P  b  c  m'
_parent_space_group.IT_number                       57
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  62.452
_space_group_magn.name_BNS  "P_c  n  m  a"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 6.0640
_cell_length_b                 9.8420
_cell_length_c                 9.5680
_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+1/2,+1
3 -x,-y,z+1/2,+1
4 x+1/2,-y+1/2,-z,+1
5 -x,-y,-z,+1
6 x+1/2,-y+1/2,z+1/2,+1
7 x,y,-z+1/2,+1
8 -x+1/2,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,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 0.154 0.114 0.07 1
Mn2 Mn 0.38 0.137 0.75 1
O1 O 0.412 0.25 0 1
O2 O 0.166 0.194 0.25 1
O3 O 0.4 0.968 0.105 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 3.49(2) 0.0 0.0 mx,my,mz
Mn2 0 0 0 0,0,mz

