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#$Date: 2017-01-19 12:16:21 +0200 (Thu, 19 Jan 2017) $
#$Revision: 190706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/50/1545075.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_1545075
loop_
_publ_author_name
'Ijjaali, M.'
'Malaman, B.'
'Gleitzer, C.'
'Warner, J. K.'
'Hriljac, J. A.'
'Cheetham, A. K.'
_publ_section_title
;
 Stability, structure refinement, and magnetic properties of
 beta-Fe2(PO4)O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              195
_journal_page_last               205
_journal_paper_doi               10.1016/0022-4596(90)90135-K
_journal_volume                  86
_journal_year                    1990
_chemical_formula_sum            'Fe2 O5 P'
_chemical_formula_weight         222.67
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.3573(2)
_cell_length_b                   5.3573(2)
_cell_length_c                   12.5046(5)
_cell_volume                     358.89(2)
_diffrn_ambient_temperature      465
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.5946
_exptl_crystal_density_diffrn    4.121
_pd_proc_ls_prof_R_factor        0.0603
_pd_proc_ls_prof_wR_expected     0.0225
_pd_proc_ls_prof_wR_factor       0.0794
_refine_ls_R_I_factor            0.0763
_cod_data_source_file            JSSC-1990-86-195-205-2.cif
_cod_data_source_block           Fe2(PO4)O-465K
_cod_original_cell_volume        358.90(4)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               1545075
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/4-y,3/4+x,1/4+z
3 1/2-x,-y,1/2+z
4 1/4+y,1/4-x,3/4+z
5 x,-y,-z
6 1/4+y,3/4+x,1/4-z
7 1/2-x,y,1/2-z
8 1/4-y,1/4-x,3/4-z
9 -x,-y,-z
10 3/4+y,1/4-x,3/4-z
11 1/2+x,y,1/2-z
12 3/4-y,3/4+x,1/4-z
13 -x,y,z
14 3/4-y,1/4-x,3/4+z
15 1/2+x,-y,1/2+z
16 3/4+y,3/4+x,1/4+z
17 1/2+x,1/2+y,1/2+z
18 3/4-y,1/4+x,3/4+z
19 -x,1/2-y,z
20 3/4+y,3/4-x,1/4+z
21 1/2+x,1/2-y,1/2-z
22 3/4+y,1/4+x,3/4-z
23 -x,1/2+y,-z
24 3/4-y,3/4-x,1/4-z
25 1/2-x,1/2-y,1/2-z
26 1/4+y,3/4-x,1/4-z
27 x,1/2+y,-z
28 1/4-y,1/4+x,3/4-z
29 1/2-x,1/2+y,1/2+z
30 1/4-y,3/4-x,1/4+z
31 x,1/2-y,z
32 1/4+y,1/4+x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe Uiso 0.00000 0.00000 0.50000 1.000 0.0118(5) . . . .
P P Uiso 0.00000 0.75000 0.12500 1.000 0.0062(8) . . . .
O1 O Uiso 0.00000 0.4867(3) 0.80800(10) 1.000 0.0112(5) . . . .
O2 O Uiso 0.00000 0.25000 0.37500 1.000 0.0095(8) . . . .
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
O2 Fe O2 180.00 . . 2_545 yes
O1 Fe O2 81.11(3) 4_454 . . yes
O1 Fe O2 98.89(3) 6_446 . . yes
O1 Fe O2 98.89(3) 12_546 . . yes
O1 Fe O2 81.11(3) 14_554 . . yes
Fe Fe O2 130.59 19_545 . . yes
O1 Fe O2 98.89(3) 4_454 . 2_545 yes
O1 Fe O2 81.11(3) 6_446 . 2_545 yes
O1 Fe O2 81.11(3) 12_546 . 2_545 yes
O1 Fe O2 98.89(3) 14_554 . 2_545 yes
Fe Fe O2 49.41 19_545 . 2_545 yes
O1 Fe O1 94.39(5) 4_454 . 6_446 yes
O1 Fe O1 180.00 4_454 . 12_546 yes
O1 Fe O1 85.61(5) 4_454 . 14_554 yes
Fe Fe O1 130.18(3) 19_545 . 4_454 yes
O1 Fe O1 85.61(5) 6_446 . 12_546 yes
O1 Fe O1 180.00 6_446 . 14_554 yes
Fe Fe O1 49.82(3) 19_545 . 6_446 yes
O1 Fe O1 94.39(5) 12_546 . 14_554 yes
Fe Fe O1 49.82(3) 19_545 . 12_546 yes
Fe Fe O1 130.18(3) 19_545 . 14_554 yes
O1 P O1 107.69(4) 2_554 . 5_566 yes
O1 P O1 113.10(7) 2_554 . 16_454 yes
O1 P O1 107.69(4) 5_566 . 16_454 yes
Fe O1 P 139.42(3) 2_555 . 4_455 yes
Fe O1 Fe 80.36(5) 2_555 . 12_456 yes
Fe O1 P 139.42(3) 12_456 . 4_455 yes
Fe O2 Fe 125.21 . . 4_554 yes
Fe O2 Fe 125.21 . . 10_455 yes
Fe O2 Fe 81.18 4_554 . 10_455 yes
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 O2 2.0584(1) . . yes
Fe O2 2.0584(1) . 2_545 yes
Fe O1 2.0759(12) . 4_454 yes
Fe O1 2.0759(12) . 6_446 yes
Fe O1 2.0759(12) . 12_546 yes
Fe O1 2.0759(12) . 14_554 yes
Fe Fe 2.6787(1) . 19_545 yes
P O1 1.5199(15) . 2_554 yes
P O1 1.5199(15) . 5_566 yes
P O1 1.5199(15) . 16_454 yes
