#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:51:38
# Database entry: 0.61 Li2FeP2O7
# Cif-like file for the case 0.61


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                    'Li2 Fe P2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        52
_citation_page_first            3334
_citation_page_last             3341
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1021/ic302816w

loop_
_citation_author_name
"P. Barpanda"
"G. Rousse"
"T. Ye"
"C.D. Ling"
"Z. Mohamed"
"Y. Klein"
"A. Yamada"






_atomic_positions_source_database_code_ICSD   183601
_atomic_positions_source_other               .

_transition_temperature     9
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
NPD
occupancies of Fe and Li sites taken from icsd file (composition differs from the nominal one in the reference)
Fe positions are those of the icsd file
moment modulus of the three Fe sites constrained to be equal
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
weak FM component along y allowed (not detected)
;

_parent_space_group.name_H-M_alt  'P  2_1/c'
_parent_space_group.IT_number                       14
_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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P  2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 11.0192
_cell_length_b                 9.7488
_cell_length_c                 9.8057
_cell_angle_alpha              90.0000
_cell_angle_beta               101.5690
_cell_angle_gamma              90.0000

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

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 0.67230 0.57150 0.69470 1.0000
Fe2 Fe 0.82330 0.38720 0.75570 0.6700
Li1 Li 0.82330 0.38720 0.75570 0.1800
Fe3 Fe 0.03690 0.06900 0.65500 0.3300
P1 P 0.57370 0.64800 0.37640 1.0000
P2 P 0.24560 0.56890 0.56500 1.0000
P3 P 0.88940 0.79760 0.61590 1.0000
P4 P 0.78770 0.04340 0.52580 1.0000
O1 O 0.85480 0.13700 0.61830 1.0000
O2 O 0.78630 0.03190 0.37390 1.0000
O3 O 0.37500 0.58410 -0.01570 1.0000
O4 O 0.10910 0.56580 0.56930 1.0000
O5 O 0.69090 0.32440 0.33950 1.0000
O6 O 0.73350 0.41320 0.58590 1.0000
O7 O 0.07270 0.27540 0.01590 1.0000
O8 O 0.41560 0.29020 0.18690 1.0000
O9 O 0.84590 0.66670 0.68330 1.0000
O10 O -0.00580 0.86690 0.71570 1.0000
O11 O 0.48170 0.93390 0.77750 1.0000
O12 O 0.55280 0.66090 0.52430 1.0000
O13 O 0.29220 0.07440 0.11680 1.0000
O14 O 0.22580 0.10380 0.40040 1.0000
Li2 Li 0.44500 0.72700 0.10600 1.0000
Li3 Li -0.02800 0.62500 0.42900 1.0000
Li4 Li 0.43600 0.58400 0.51300 0.9400
Li5 Li 0.03690 0.06900 0.65500 0.6300

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 3.54(1) 0.0 0.0 mx,my,mz
Fe2 2.90(1) 0.0 2.68(1) mx,my,mz
Fe3 -3.54(1) 0.0 0.0 mx,my,mz

