#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:29:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180508 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/77/7217719.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_7217719
loop_
_publ_author_name
'Yaghoobnejad-Asl, Hooman'
'Choudhury, Amitava'
_publ_section_title
;
 Phosphorous Acid Route Synthesis of Iron Tavorite Phases,
 LiFePO4(OH)xF1-x [0≤ x ≤1] and Comparative Study of Their
 Electrochemical Activities
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/C4RA05391E
_journal_year                    2014
_chemical_formula_moiety         'Fe H O5 P, Li'
_chemical_formula_sum            'Fe H Li O5 P'
_chemical_formula_weight         174.77
_chemical_melting_point          ?
_chemical_name_common            'Lithium Iron Phosphate Hydroxide'
_chemical_name_systematic
; 
 Lithium Iron Phosphate Hydroxide 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.237(2)
_cell_angle_beta                 97.878(2)
_cell_angle_gamma                106.397(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3506(10)
_cell_length_b                   7.2877(14)
_cell_length_c                   5.1174(10)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.16
_cell_volume                     174.81(6)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2148
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    4.651
_exptl_absorpt_correction_T_max  0.7677
_exptl_absorpt_correction_T_min  0.3777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             170
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+1.3734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                760
_reflns_number_total             850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra05391e1.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7217719
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.5000 0.0000 0.0064(3) Uani 1 2 d S
Fe2 Fe 0.0000 0.0000 0.0000 0.0062(3) Uani 1 2 d S
P1 P 0.6373(3) 0.7688(2) 0.3245(3) 0.0055(3) Uani 1 1 d .
O1 O 0.6588(7) 0.8802(6) 0.1146(8) 0.0081(7) Uani 1 1 d .
O2 O 0.3397(7) 0.6626(6) 0.3103(8) 0.0086(7) Uani 1 1 d .
O3 O 0.9529(8) 0.2774(6) 0.1579(8) 0.0077(7) Uani 1 1 d .
O4 O 0.7869(8) 0.6160(6) 0.2682(8) 0.0088(7) Uani 1 1 d .
O5 O 0.2456(7) 0.0689(6) 0.3670(7) 0.0076(7) Uani 1 1 d .
Li1 Li 0.613(2) 0.1826(19) 0.254(2) 0.024(2) Uani 1 1 d .
H1 H 1.027(14) 0.326(10) 0.319(16) 0.007(16) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
O2 Fe1 O2 180.0(2) 2_565 .
O2 Fe1 O3 87.05(15) 2_565 2_665
O2 Fe1 O3 92.95(15) . 2_665
O2 Fe1 O3 92.95(15) 2_565 1_455
O2 Fe1 O3 87.05(15) . 1_455
O3 Fe1 O3 180.0 2_665 1_455
O2 Fe1 O4 90.22(15) 2_565 2_665
O2 Fe1 O4 89.78(15) . 2_665
O3 Fe1 O4 86.55(15) 2_665 2_665
O3 Fe1 O4 93.45(15) 1_455 2_665
O2 Fe1 O4 89.78(15) 2_565 1_455
O2 Fe1 O4 90.22(15) . 1_455
O3 Fe1 O4 93.45(15) 2_665 1_455
O3 Fe1 O4 86.55(15) 1_455 1_455
O4 Fe1 O4 180.0(3) 2_665 1_455
O5 Fe2 O5 180.0(2) 2 .
O5 Fe2 O3 89.68(15) 2 2_655
O5 Fe2 O3 90.32(15) . 2_655
O5 Fe2 O3 90.32(15) 2 1_455
O5 Fe2 O3 89.68(15) . 1_455
O3 Fe2 O3 180.0(3) 2_655 1_455
O5 Fe2 O1 85.04(15) 2 1_445
O5 Fe2 O1 94.96(15) . 1_445
O3 Fe2 O1 92.97(15) 2_655 1_445
O3 Fe2 O1 87.03(15) 1_455 1_445
O5 Fe2 O1 94.96(15) 2 2_665
O5 Fe2 O1 85.04(15) . 2_665
O3 Fe2 O1 87.03(15) 2_655 2_665
O3 Fe2 O1 92.97(15) 1_455 2_665
O1 Fe2 O1 180.0(2) 1_445 2_665
O5 Fe2 Li1 95.4(2) 2 2_655
O5 Fe2 Li1 84.6(2) . 2_655
O3 Fe2 Li1 40.2(3) 2_655 2_655
O3 Fe2 Li1 139.8(3) 1_455 2_655
O1 Fe2 Li1 133.1(3) 1_445 2_655
O1 Fe2 Li1 46.9(3) 2_665 2_655
O5 Fe2 Li1 84.6(2) 2 1_455
O5 Fe2 Li1 95.4(2) . 1_455
O3 Fe2 Li1 139.8(3) 2_655 1_455
O3 Fe2 Li1 40.2(3) 1_455 1_455
O1 Fe2 Li1 46.9(3) 1_445 1_455
O1 Fe2 Li1 133.1(3) 2_665 1_455
Li1 Fe2 Li1 180.0(4) 2_655 1_455
O5 Fe2 Li1 136.2(2) 2 .
O5 Fe2 Li1 43.8(2) . .
O3 Fe2 Li1 86.3(3) 2_655 .
O3 Fe2 Li1 93.7(3) 1_455 .
O1 Fe2 Li1 138.7(2) 1_445 .
O1 Fe2 Li1 41.3(2) 2_665 .
Li1 Fe2 Li1 55.9(4) 2_655 .
Li1 Fe2 Li1 124.1(4) 1_455 .
O5 Fe2 Li1 43.8(2) 2 2
O5 Fe2 Li1 136.2(2) . 2
O3 Fe2 Li1 93.7(3) 2_655 2
O3 Fe2 Li1 86.3(3) 1_455 2
O1 Fe2 Li1 41.3(2) 1_445 2
O1 Fe2 Li1 138.7(2) 2_665 2
Li1 Fe2 Li1 124.1(4) 2_655 2
Li1 Fe2 Li1 55.9(4) 1_455 2
Li1 Fe2 Li1 180.0(6) . 2
O4 P1 O5 109.9(2) . 2_666
O4 P1 O2 111.8(2) . .
O5 P1 O2 104.1(2) 2_666 .
O4 P1 O1 111.1(2) . .
O5 P1 O1 109.2(2) 2_666 .
O2 P1 O1 110.5(2) . .
O4 P1 Li1 120.3(3) . 2_666
O5 P1 Li1 53.4(3) 2_666 2_666
O2 P1 Li1 51.1(3) . 2_666
O1 P1 Li1 128.6(3) . 2_666
P1 O1 Fe2 125.9(2) . 1_665
P1 O1 Li1 129.1(4) . 2_665
Fe2 O1 Li1 97.5(4) 1_665 2_665
P1 O1 Li1 117.0(4) . 1_565
Fe2 O1 Li1 89.9(3) 1_665 1_565
Li1 O1 Li1 84.4(5) 2_665 1_565
P1 O2 Fe1 135.6(2) . .
P1 O2 Li1 93.8(4) . 2_666
Fe1 O2 Li1 128.8(4) . 2_666
Li1 O3 Fe1 116.7(4) . 1_655
Li1 O3 Fe2 97.7(4) . 1_655
Fe1 O3 Fe2 129.62(19) 1_655 1_655
Li1 O3 H1 90(5) . .
Fe1 O3 H1 110(5) 1_655 .
Fe2 O3 H1 105(5) 1_655 .
P1 O4 Fe1 141.4(2) . 1_655
P1 O5 Fe2 143.4(2) 2_666 .
P1 O5 Li1 91.5(3) 2_666 .
Fe2 O5 Li1 96.9(3) . .
O3 Li1 O1 101.5(5) . 2_665
O3 Li1 O2 109.4(6) . 2_666
O1 Li1 O2 135.6(6) 2_665 2_666
O3 Li1 O5 177.3(7) . .
O1 Li1 O5 80.4(4) 2_665 .
O2 Li1 O5 70.1(4) 2_666 .
O3 Li1 O1 85.2(5) . 1_545
O1 Li1 O1 95.6(5) 2_665 1_545
O2 Li1 O1 117.6(6) 2_666 1_545
O5 Li1 O1 92.7(5) . 1_545
O3 Li1 P1 144.6(6) . 2_666
O1 Li1 P1 107.9(5) 2_665 2_666
O2 Li1 P1 35.1(2) 2_666 2_666
O5 Li1 P1 35.13(19) . 2_666
O1 Li1 P1 110.7(5) 1_545 2_666
O3 Li1 Li1 94.5(6) . 2_655
O1 Li1 Li1 49.8(4) 2_665 2_655
O2 Li1 Li1 150.5(8) 2_666 2_655
O5 Li1 Li1 85.1(6) . 2_655
O1 Li1 Li1 45.8(4) 1_545 2_655
P1 Li1 Li1 119.5(6) 2_666 2_655
O3 Li1 Fe2 42.1(3) . 1_655
O1 Li1 Fe2 99.3(4) 2_665 1_655
O2 Li1 Fe2 125.0(5) 2_666 1_655
O5 Li1 Fe2 135.9(5) . 1_655
O1 Li1 Fe2 43.2(2) 1_545 1_655
P1 Li1 Fe2 144.8(5) 2_666 1_655
Li1 Li1 Fe2 63.7(4) 2_655 1_655
O3 Li1 Fe2 142.5(5) . .
O1 Li1 Fe2 41.2(2) 2_665 .
O2 Li1 Fe2 104.3(4) 2_666 .
O5 Li1 Fe2 39.2(2) . .
O1 Li1 Fe2 93.6(4) 1_545 .
P1 Li1 Fe2 70.2(3) 2_666 .
Li1 Li1 Fe2 60.4(4) 2_655 .
Fe2 Li1 Fe2 124.1(4) 1_655 .
O3 Li1 H1 21.8(19) . .
O1 Li1 H1 122(2) 2_665 .
O2 Li1 H1 88(2) 2_666 .
O5 Li1 H1 157(2) . .
O1 Li1 H1 89.9(19) 1_545 .
P1 Li1 H1 123(2) 2_666 .
Li1 Li1 H1 113(2) 2_655 .
Fe2 Li1 H1 51.5(19) 1_655 .
Fe2 Li1 H1 163(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.995(4) 2_565
Fe1 O2 1.995(4) .
Fe1 O3 2.010(4) 2_665
Fe1 O3 2.010(4) 1_455
Fe1 O4 2.027(4) 2_665
Fe1 O4 2.027(4) 1_455
Fe2 O5 1.958(4) 2
Fe2 O5 1.958(4) .
Fe2 O3 2.017(4) 2_655
Fe2 O3 2.017(4) 1_455
Fe2 O1 2.042(4) 1_445
Fe2 O1 2.042(4) 2_665
Fe2 Li1 2.982(12) 2_655
Fe2 Li1 2.982(12) 1_455
Fe2 Li1 3.074(12) .
Fe2 Li1 3.074(12) 2
P1 O4 1.523(4) .
P1 O5 1.538(4) 2_666
P1 O2 1.541(4) .
P1 O1 1.543(4) .
P1 Li1 2.671(11) 2_666
O1 Fe2 2.042(4) 1_665
O1 Li1 2.045(12) 2_665
O1 Li1 2.177(13) 1_565
O2 Li1 2.083(12) 2_666
O3 Li1 1.944(12) .
O3 Fe1 2.010(4) 1_655
O3 Fe2 2.017(4) 1_655
O3 H1 0.78(7) .
O4 Fe1 2.027(4) 1_655
O5 P1 1.538(4) 2_666
O5 Li1 2.145(12) .
Li1 O1 2.045(12) 2_665
Li1 O2 2.083(12) 2_666
Li1 O1 2.177(13) 1_545
Li1 P1 2.671(11) 2_666
Li1 Li1 2.84(2) 2_655
Li1 Fe2 2.982(12) 1_655
Li1 H1 2.09(7) .
