#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:20:37 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1229 $
#$URL: svn://crystallography.net/testcod/cif/4/00/00/4000033.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_4000033
loop_
_publ_author_name
'Song, Yanning'
'Zavalij, Peter Y.'
'Chernova, Natasha A.'
'Whittingham, M. Stanley'
_publ_section_title
;
 Synthesis, Crystal Structure, and Electrochemical and Magnetic Study of
 New Iron (III) Hydroxyl-Phosphates, Isostructural with Lipscombite
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1139
_journal_page_last               1147
_journal_paper_doi               10.1021/cm049406r
_journal_volume                  17
_journal_year                    2005
_chemical_formula_moiety         'Fe1.176 O5 P'
_chemical_formula_structural     Fe1.176(PO4)(OH)
_chemical_formula_sum            'Fe1.176 O5 P'
_chemical_formula_weight         176.55
_chemical_name_common            'Iron phosphate hydroxide'
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_audit_creation_date             2002-11-16T11:10
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2003-11-16T11:10  Initial CIF as created by GSAS2CIF
  2004-04-09T00:40  Edited
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.18029(8)
_cell_length_b                   5.18029(8)
_cell_length_c                   13.0341(3)
_cell_measurement_temperature    295
_cell_volume                     349.775(11)
_computing_data_collection       'DMSNT (1999)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'EXPGUI (Toby, 2001)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'Ge(Li) solid state'
_diffrn_detector_type            'solid state'
_diffrn_measurement_device_type  'Scintag XDS2000 powder diffractometer'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61
_diffrn_reflns_theta_max         49.9
_diffrn_reflns_theta_min         9.2
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    43.8
_exptl_absorpt_correction_T_max  0.94597
_exptl_absorpt_correction_T_min  0.49765
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 3
 Surface roughness abs. correction (Suortti)
Terms =     0.30000        0.30000    
;
_exptl_crystal_density_diffrn    3.353
_exptl_crystal_density_meas      3.396
_exptl_crystal_density_method    'gas replacement'
_exptl_crystal_F_000             342.3
_pd_block_id                     2002-11-16T11:10|GINIITE_LONG|s|scintag
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_char_particle_morphology     plate-like
_pd_instr_geometry               Bragg-Brentano
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.98
_pd_meas_2theta_range_min        15.0
_pd_meas_number_of_points        4250
_pd_meas_scan_method             step
_pd_phase_name                   Fe60
_pd_prep_temperature             295
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.98
_pd_proc_2theta_range_min        15.0
_pd_proc_info_datetime           2003-11-16T11:10:33
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 18 terms.
 Shifted Chebyshev function of 1st kind
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudo-Voigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
;
_pd_proc_ls_prof_R_factor        0.0710
_pd_proc_ls_prof_wR_expected     0.0769
_pd_proc_ls_prof_wR_factor       0.0937
_pd_proc_number_of_points        4250
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat-sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   1.22
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05160
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_reflns_d_resolution_high        1008
_reflns_d_resolution_low         4.814
_reflns_number_gt                59
_reflns_number_total             61
_cod_data_source_file            cm049406rsi20040409_102152.cif
_cod_data_source_block           Fe60
_cod_original_cell_volume        349.78(1)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4000033
_pd_instr_const_illum_flag       no
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z
6 -y+1/4,-x+3/4,+z+1/4
7 +x+1/2,-y,+z+1/2
8 +y+1/4,+x+1/4,+z+3/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z
-6 +y+3/4,+x+1/4,-z+3/4
-7 -x+1/2,+y,-z+1/2
-8 -y+3/4,-x+3/4,-z+1/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z+1/2
106 -y+3/4,-x+1/4,+z+3/4
107 +x,-y+1/2,+z
108 +y+3/4,+x+3/4,+z+1/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z+1/2
-106 +y+1/4,+x+3/4,-z+1/4
-107 -x,+y+1/2,-z
-108 -y+1/4,-x+1/4,-z+3/4
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
P P1 0.0 0.75 0.125 1.0 Uiso 0.0239(11) 4
O O1 0.0 0.5059(5) 0.1907(2) 1.0 Uiso 0.0362(2) 16
O O2 0.0 0.25 0.375 1.0 Uiso 0.0131(3) 4
FE Fe1 0.0 0.0340(6) 0.4952(4) 0.2940(10) Uiso 0.0147(6) 16
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
P 4.0 0.283 0.434 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
FE 4.704 -1.179 3.204 11.7695 4.76110 7.35730 0.30720 3.52220 15.3535 2.30450
76.8805 1.03690 International_Tables_Vol_C
O 20.0 0.047 0.032 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
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
O1 P1 O1 108.30(9) 1_555 . -4_666 N
O1 P1 O1 111.83(19) 1_555 . 103_565 N
O1 P1 O1 108.30(9) 1_555 . -102_566 N
O1 P1 O1 108.30(9) -4_666 . 103_565 N
O1 P1 O1 111.83(19) -4_666 . -102_566 N
O1 P1 O1 108.30(9) 103_565 . -102_566 N
P1 O1 Fe1 135.32(10) 1_555 . 4_554 N
P1 O1 Fe1 144.44(10) 1_555 . -2_566 N
Fe1 O1 Fe1 79.98(9) 4_554 . -2_566 N
Fe1 O1 Fe1 88.74(18) 4_554 . 102_454 N
Fe1 O1 Fe1 9.37(22) 4_554 . -104_566 N
Fe1 O1 Fe1 71.04(19) -2_566 . -104_566 N
Fe1 O2 Fe1 131.46(16) 1_555 . -104_566 N
O1 Fe1 O1 170.63(22) 2_545 . -2_566 N
O1 Fe1 O1 78.10(16) 2_545 . 104_545 N
O1 Fe1 O1 96.86(12) 2_545 . -104_657 N
O1 Fe1 O2 97.56(21) 2_545 . 1_555 N
O1 Fe1 O1 96.86(12) -2_566 . 104_545 N
O1 Fe1 O1 86.99(24) -2_566 . -104_657 N
O1 Fe1 O2 90.90(14) -2_566 . 1_555 N
O1 Fe1 O1 170.63(22) 104_545 . -104_657 N
O1 Fe1 O2 97.56(21) 104_445 . 1_555 N
O1 Fe1 O2 90.90(14) -104_557 . 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
P1 O1 1.527(2) . 1_555 N
P1 O1 1.527(2) . -4_666 N
P1 O1 1.527(2) . 103_565 N
P1 O1 1.527(2) . -102_455 N
Fe1 O1 2.104(4) . 2_545 N
Fe1 O1 1.926(3) . -2_566 N
Fe1 O1 2.104(4) . 104_445 N
Fe1 O1 1.926(3) . -104_555 N
Fe1 O2 1.925(5) . 1_555 N
Fe1 O2 2.242(4) . 2_545 N
Fe1 Fe1 2.238(7) . 103_555 N
Fe1 Fe1 2.5932(5) . -103_445 N
