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_1560795
_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 V1.2 P0.8 O8'
_chemical_formula_sum            'Ba Co2 O8 P0.8 V1.2'
_chemical_formula_weight         469.10
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   5.00019(6)
_cell_length_b                   5.00019
_cell_length_c                   22.58940(35)
_cell_measurement_temperature    298(2)
_cell_volume                     489.112(10)
_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  2.13003
_exptl_absorpt_correction_T_min  1.44591
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.23810         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    4.778
_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/BaCo2V2-2xP2xO8/2017-12-05/BaCo2V1_2'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.94558
_pd_proc_2theta_range_min        4.96558
_pd_proc_info_datetime           2018-05-04T20:01:48
_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:    7051.01     2:   -4278.28     3:   -323.717     4:   -288.727    
      5:    108.450     6:    19.8861     7:   -23.5500     8:    12.3933    
      9:   -6.44613    10:   -12.9810    11:    11.2592    12:   -10.5709    
     13:  -0.208319    14:    5.93961    15:   -6.09107    16:    7.72494    
     17:   0.736635    18:    3.37824    19:   -5.75159    20:    8.10121    
     21:    3.75583    22:   -4.12540    23:    4.79384    24:   -2.04503    
     25:   -3.44709    26:    4.83851    27:   -7.96758    28:    6.17228    
     29:  -0.956889    30:   -5.34573    31:    6.96583    32:   -6.89689    
     33:    3.34776    34:    6.12742    35:  -0.821159    36:    2.34837    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  16 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)   =  167.713 #2(GV)   =    0.000 #3(GW)   =   14.806
 #4(GP)   =    0.000 #5(LX)   =    3.313 #6(ptec) =     1.49
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0230 #11(H/L) =   0.0230 #12(eta) =   0.0914
 #13(S400 ) =  2.3E-01 #14(S004 ) =  6.9E-04 #15(S202 ) = -2.4E-02
 #16(S310 ) =  4.6E-02 #17(S211 ) =  0.0E+00
 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        0.0100
_pd_proc_ls_prof_wR_expected     0.0116
_pd_proc_ls_prof_wR_factor       0.0130
_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   1.12
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04859
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.891
_reflns_d_resolution_low         7.530
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              -2
_reflns_limit_l_max              25
_reflns_limit_l_min              -24
_reflns_number_total             167
_cod_data_source_file            mmc3.cif
_cod_data_source_block           BACO2V1_2P0_8O8_0161_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 (27 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 (26 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        489.112(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ba Co2 O8 P0.80 V1.20'
_cod_database_code               1560795
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000