Synthesis, structure and magnetic properties of new γ-Ba(CoV1-xPxO4)2 x = 0.4‒0.5
Zhuravlev, V.D.; Kellerman, D.G.; Tyutyunnik, A.P.; Chufarov, A.Yu.; Samigullina, R.F.; Journal of Solid State Chemistry 266 (2018) 174–180; doi:10.1016/j.jssc.2018.07.017

data_1560794
_publ_section_title
;
 Synthesis, structure and magnetic properties of new \g-Ba(CoV1-xPxO4)2
 x&#x202F;=&#x202F;0.4--0.5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              174
_journal_page_last               180
_journal_paper_doi               10.1016/j.jssc.2018.07.017
_journal_volume                  266
_journal_year                    2018
_chemical_formula_structural     'Ba Co2 (P O4)2'
_chemical_formula_sum            'Ba Co2 O8 P2'
_chemical_formula_weight         445.14
_chemical_name_common            'Barium cobalt phosphate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.8146(14)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   9.23614(22)
_cell_length_b                   5.00555(13)
_cell_length_c                   8.08948(24)
_cell_measurement_temperature    298(2)
_cell_volume                     373.541(17)
_computing_data_collection
'STOE Powder Software Package (STOE, Germany)'
_computing_data_reduction
'STOE Powder Software Package (STOE, Germany)'
_computing_structure_refinement  GSAS
_computing_structure_solution
'GSAS (A.C. Larson and R.B. Von Dreele, 2004), EXPGUI (Toby, B.H., 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'position sensitive detector'
_diffrn_detector_type            'linear mini-PSD (STOE)'
_diffrn_measurement_device_type  'transmission diffractometer Stadi-P (STOE)'
_diffrn_radiation_monochromator  'Primary, curved Ge 111'
_diffrn_radiation_polarisn_ratio 0.8
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'PHILIPS PW 2283/20'
_exptl_absorpt_correction_T_max  0.49703
_exptl_absorpt_correction_T_min  0.23703
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.45178         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    3.958
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_dist_mono/spec         130
_pd_instr_dist_spec/detc         220
_pd_instr_dist_src/mono          260
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        119.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        5750
_pd_meas_scan_method             step
_pd_phase_name
'from C:/GSAS/MyWork/Zhuravlev/BaCo2V2-2xP2xO8/2018-01-09/BaCo2P2O8'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.92822
_pd_proc_2theta_range_min        4.94822
_pd_proc_info_datetime           2018-05-04T20:05:00
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    16183.9     2:   -8123.72     3:   -118.971     4:   -819.215    
      5:    169.472     6:    23.7643     7:   -28.5347     8:    32.2873    
      9:    1.84790    10:   -1.14913    11:    49.2438    12:   -17.6743    
     13:   -26.6308    14:    27.3433    15:   -31.7682    16:    31.5744    
     17:    15.1041    18:   -16.8750    19:   -2.10919    20:    36.5212    
     21:   -8.81002    22:   -4.95211    23:    15.6528    24:   -10.7458    
     25:    3.27770    26:    3.61310    27:   -9.27043    28:    25.7365    
     29:   -18.9979    30:   -4.31126    31:    15.8033    32:   -2.68959    
     33:    8.54520    34:    9.35682    35:   -4.89226    36:    8.51164    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  21 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 #1(GU)   =    0.942 #2(GV)   =    0.000 #3(GW)   =   18.373
 #4(GP)   =    0.000 #5(LX)   =    0.114 #6(ptec) =    -0.11
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0279 #11(H/L) =   0.0298 #12(eta) =   1.0000
 #13(S400 ) =  2.1E-02 #14(S040 ) =  2.4E-01 #15(S004 ) =  3.1E-01
 #16(S220 ) =  1.0E-01 #17(S202 ) = -3.4E-02 #18(S022 ) = -2.7E-02
 #19(S301 ) = -2.1E-02 #20(S103 ) =  2.4E-02 #21(S121 ) =  3.1E-02
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0097
_pd_proc_ls_prof_wR_expected     0.0077
_pd_proc_ls_prof_wR_factor       0.0140
_pd_proc_number_of_points        5750
_pd_spec_mounting                'powder on Mylar film'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              7
_pd_spec_size_equat              0.1
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11852
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         8.157
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              -8
_reflns_number_total             558
_cod_data_source_file            mmc1.cif
_cod_data_source_block           BACO2P2O8_00738_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' 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 (17 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' 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 (19 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        373.541(23)
_cod_database_code               1560794
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000