#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/13/2026
# Submitted by V. Pomjakushin 

data_Fe7_PO4_6_2K_all_ISO_mvis_cleaned
_audit_creation_date            2026-03-13
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
Mixed-valence iron phosphate
;
_chemical_name_common                    "Fe7(PO4)6"
_chemical_formula_moiety                 ?
_chemical_formula_structural             "Fe7(PO4)6"
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Fe7 P6 O24"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                "Solid-state synthesis from FePO4 and Fe"
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        65
_citation_page_first            7418
_citation_page_last             7430
_citation_article_id            .
_citation_year                  2026
_citation_DOI                   10.1021/acs.inorgchem.6c00534

loop_
_citation_author_name
"Andreas Donni"
"Lukas Keller"
"V. Yu. Pomjakushin"
"Naohito Tsujii"
"Alexei A. Belik"

_temperature_position_structure         60
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     16
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU1+ 1 1 . primary ? .
mY1+ 1 1 . primary ? .

_exptl_crystal_magnetic_properties_details
;
Powder neutron diffraction (DMC, PSI), lambda = 4.507 A. The magnetic structure at 2 K is represented as an explicit real-space superposition of the k1 and k2 components in a commensurate magnetic supercell.
Position structure from a determination at 60K
;

_active_magnetic_irreps_details
;
2k magnetic structure
At 2 K the magnetic structure is described by the coexistence of two propagation vectors, k1 = (1/2, 0, 1/2) and k2 = (0, 1/2, 0). The corresponding irreducible representations used in the refinement are mU1+ for k1 and mY1+ for k2. The moment values listed below correspond to the explicit superposition of the two components in the final magnetic cell.
;

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       2
_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 1/2]
k2 [0 1/2 0]

_parent_space_group.child_transform_Pp_abc  'a+c,a-c,2a+2b;1/2,1/2,1/2'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-1.1'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 9.14305
_cell_length_b                 11.15869
_cell_length_c                 21.10500
_cell_angle_alpha              51.72639
_cell_angle_beta               80.92189
_cell_angle_gamma              76.89868

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,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
Fe1 Fe 0.00000 0.00000 0.00000 1
Fe2 Fe 0.50000 0.50000 0.00000 1
Fe3 Fe 0.40212 0.12112 0.64377 1
Fe4 Fe -0.09788 0.62112 0.64377 1
Fe5 Fe 0.36074 -0.02208 0.55704 1
Fe6 Fe 0.86074 0.47792 0.55704 1
Fe7 Fe 0.11891 0.07465 0.76453 1
Fe8 Fe 0.61891 0.57465 0.76453 1
P1 P -0.07142 0.83212 -0.08347 1
P2 P 0.42858 0.33212 -0.08347 1
P3 P 0.13000 0.73120 0.68529 1
P4 P 0.63000 0.23120 0.68529 1
P5 P 0.80638 0.57790 0.88336 1
P6 P 0.30638 0.07790 0.88336 1
O1 O 0.03701 0.76171 0.62053 1
O2 O 0.53701 0.26171 0.62053 1
O3 O -0.03284 0.65516 -0.04152 1
O4 O 0.46716 0.15516 -0.04152 1
O5 O 0.03622 0.78224 0.73254 1
O6 O 0.53622 0.28224 0.73254 1
O7 O 0.26503 0.81559 0.64276 1
O8 O 0.76503 0.31559 0.64276 1
O9 O -0.02219 0.52035 0.88638 1
O10 O 0.47781 0.02035 0.88638 1
O11 O -0.01864 -0.08514 0.82693 1
O12 O 0.48136 0.41486 0.82693 1
O13 O -0.00567 0.87443 -0.03986 1
O14 O 0.49433 0.37443 -0.03986 1
O15 O 0.24570 0.12554 0.58044 1
O16 O 0.74570 0.62554 0.58044 1
O17 O 0.72442 0.74362 0.67123 1
O18 O 0.22442 0.24362 0.67123 1
O19 O 0.30994 -0.05646 0.75366 1
O20 O 0.80994 0.44354 0.75366 1
O21 O 0.74395 0.51821 -0.03016 1
O22 O 0.24395 0.01821 -0.03016 1
O23 O 0.22919 0.01817 0.85271 1
O24 O 0.72919 0.51817 0.85271 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
Fe1 -0.076 -4.413 0.372 Mx,My,Mz 4.21 ? ?
Fe2 -1.580 -5.266 2.913 Mx,My,Mz 4.69 ? ?
Fe3 -2.036 -3.379 0.269 Mx,My,Mz 4.18 ? ?
Fe4 -3.048 -3.584 1.631 Mx,My,Mz 4.58 ? ?
Fe5 2.500 -2.353 -2.392 Mx,My,Mz 4.46 ? ?
Fe6 -4.000 0.523 2.392 Mx,My,Mz 4.42 ? ?
Fe7 2.754 -2.973 -1.745 Mx,My,Mz 4.55 ? ?
Fe8 -3.948 1.516 1.745 Mx,My,Mz 4.40 ? ?

