#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:32:16 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1285 $
#$URL: svn://localhost/testcod/cif/4/00/00/4000069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000069
loop_
_publ_author_name
'Wagemaker, Marnix'
'Ellis, Brian L.'
'L\"utzenkirchen-Hecht, Dirk'
'Mulder, Fokko M.'
'Nazar, Linda F.'
_publ_section_title
;
 Proof of Supervalent Doping in Olivine LiFePO4
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6313
_journal_page_last               6315
_journal_paper_doi               10.1021/cm801781k
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Fe1.08 O4 P'
_chemical_formula_weight         155.46
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.81363
_cell_length_b                   5.81776
_cell_length_c                   4.78301
_cell_volume                     273.078
_pd_block_id                     2008-08-22T14:16|POL41258-ANI_phase2|mw||
_pd_phase_name                   FePO4
_cod_data_source_file            cm801781k_si_003.cif
_cod_data_source_block           POL41258-ANI_phase_2
_cod_original_cell_volume        273.07764
_cod_database_code               4000069
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,+z+1/2
3 +x,-y+1/2,+z
4 -x+1/2,-y,+z+1/2
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,-z+1/2
-3 -x,+y+1/2,-z
-4 +x+1/2,+y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Fe Fe 0.27631 0.25 0.94871 1.08312 Uiso 0.00539 4
P P2 0.09309 0.25 0.39135 1.0 Uiso 0.00514 4
O O3 0.11844 0.25 0.71688 1.0 Uiso 0.00656 4
O O4 0.43898 0.25 0.1595 1.0 Uiso 0.00637 4
O O5 0.16769 0.04485 0.25411 1.0 Uiso 0.00661 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
Fe 4.332
P 4.0
O 16.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Fe O4 176.6833 1_555 . 1_556 N
O3 Fe O5 87.3199 1_555 . 2_555 N
O3 Fe O5 87.3199 1_555 . 4_555 N
O4 Fe O5 90.9142 1_556 . 2_555 N
O4 Fe O5 90.9143 1_556 . 4_555 N
O5 Fe O5 115.5637 2_555 . 4_555 N
O3 P2 O4 108.2139 1_555 . -2_566 N
O3 P2 O5 110.1514 1_555 . 1_555 N
O3 P2 O5 110.1514 1_555 . 3_555 N
O4 P2 O5 113.5768 -2_566 . 1_555 N
O4 P2 O5 113.5768 -2_566 . 3_555 N
O5 P2 O5 101.0342 1_555 . 3_555 N
Fe O3 P2 134.6688 1_555 . 1_555 N
Fe O4 P2 138.5877 1_554 . -2_656 N
Fe O5 P2 125.9031 2_544 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe P2 2.77764 . 1_556 N
Fe O3 1.90525 . 1_555 N
Fe O4 1.88808 . 1_556 N
Fe O5 2.16668 . 1_556 N
Fe O5 2.02753 . 2_555 N
Fe O5 2.16668 . 3_556 N
Fe O5 2.02753 . 4_555 N
P2 Fe 2.77764 . 1_554 N
P2 O3 1.57674 . 1_555 N
P2 O4 1.53183 . -2_455 N
P2 O5 1.5464 . 1_555 N
P2 O5 1.5464 . 3_555 N
O3 Fe 1.90525 . 1_555 N
O3 P2 1.57674 . 1_555 N
O4 Fe 1.88808 . 1_554 N
O4 P2 1.53183 . -2_555 N
O5 Fe 2.16668 . 1_554 N
O5 Fe 2.02753 . 2_544 N
O5 P2 1.5464 . 1_555 N