Synthesis and characterization of novel barium iron phosphates: Insight into new structure types tailored by hydrogen atoms
Sun, Li-Zhi; Sun, Wei; Ren, Wei-Jian; Zhang, Jia-Ying; Huang, Ya-Xi; Sun, Zhi-Mei; Pan, Yuanming; Mi, Jin-Xiao; Journal of Solid State Chemistry 212 (2014) 48–57; doi:10.1016/j.jssc.2014.01.010

data_1562446
_publ_section_title
;
 Synthesis and characterization of novel barium iron phosphates: Insight
 into new structure types tailored by hydrogen atoms
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              48
_journal_page_last               57
_journal_paper_doi               10.1016/j.jssc.2014.01.010
_journal_volume                  212
_journal_year                    2014
_chemical_formula_sum            'Ba Fe2 O14 P4'
_chemical_formula_weight         596.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.164(4)
_cell_angle_beta                 105.693(5)
_cell_angle_gamma                96.507(4)
_cell_formula_units_Z            1
_cell_length_a                   6.2350(17)
_cell_length_b                   7.8552(19)
_cell_length_c                   6.1600(16)
_cell_measurement_reflns_used    .
_cell_measurement_temperature    295
_cell_measurement_theta_max      120.0
_cell_measurement_theta_min      3.0
_cell_volume                     280.54(13)
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'PANalytical X'pert '
_exptl_crystal_density_diffrn    3.5332
_exptl_crystal_F_000             280.0
_pd_char_colour                  'intense black'
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        69.992
_pd_proc_2theta_range_min        9.999
_pd_proc_ls_profile_function
;
 Background modelled by a Chebyshev polynomial of degree 20
         b1        648.0(5)
         b2        -75.4(8)
         b3        11.0(8)
         b4        7.6(8)
         b5        -1.3(8)
         b6        -9.7(8)
         b7        9.9(7)
         b8        -4.1(7)
         b9        -2.8(7)
         b10       2.2(7)
         b11       1.1(7)
         b12       -1.5(7)
         b13       -1.1(7)
         b14       -2.5(7)
         b15       3.0(6)
         b16       -.4(6)
         b17       -.6(6)
         b18       .7(6)
         b19       .7(5)
         b20       -.7(5)
 
         zero       0.00007580367
         scale      0.0002704467

 Profile shape function: Pearson VII
         U          0.5422097
         V         -0.1325161
         W          0.02530361
         beta0      5.965516
         beta1     -177.5008
         beta2      1301.352
         asym      -0.2696195
;
_pd_proc_ls_prof_R_factor        0.04443
_pd_proc_ls_prof_wR_expected     0.05264
_pd_proc_ls_prof_wR_factor       0.05684
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_number_parameters     62
_refine_ls_R_Fsqd_factor         0.07586
_cod_data_source_file            JSSC-2014-212-48.cif
_cod_data_source_block           BaFePO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (27 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (24 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562446
_diffrn_measurement_type         powder