#------------------------------------------------------------------------------
#$Date: 2021-03-03 12:33:02 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560794.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_1560794
loop_
_publ_author_name
'Zhuravlev, V.D.'
'Kellerman, D.G.'
'Tyutyunnik, A.P.'
'Chufarov, A.Yu.'
'Samigullina, R.F.'
_publ_section_title
;
 Synthesis, structure and magnetic properties of new γ-Ba(CoV1-xPxO4)2
 x = 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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z
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
Ba Ba 0.0 0.0 0.0 1.0 Uiso 0.0326(8) 2
Co Co -0.7055(4) -0.0602(9) -0.3517(5) 1.0 Uiso 0.0442(18) 4
P P -0.3608(7) -0.0068(18) -0.2680(7) 1.0 Uiso 0.0240(21) 4
O O1 0.2645(12) -0.3783(22) -0.1378(17) 1.0 Uiso 0.0394(29) 4
O O2 -0.5133(15) -0.0644(30) -0.2341(13) 1.0 Uiso 0.0394(29) 4
O O3 -0.3474(13) -0.0954(25) -0.4352(18) 1.0 Uiso 0.0394(29) 4
O O4 0.1629(17) -0.7766(25) -0.2363(15) 1.0 Uiso 0.0394(29) 4
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
Ba 2.0 0.000 0.000 20.3361 3.21600 19.2970 0.27560 10.8880 20.2073 2.69590
167.202 2.77310 International_Tables_Vol_C
Co 4.0 0.000 0.000 12.2841 4.27910 7.34090 0.27840 4.00340 13.5359 2.34880
71.1692 1.01180 International_Tables_Vol_C
P 4.0 0.000 0.000 6.43450 1.90670 4.17910 27.1570 1.78000 0.52600 1.49080
68.1645 1.11490 International_Tables_Vol_C
O 16.0 0.000 0.000 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 Ba O1 180.0 2_555 . -2_445 n
O1 Co O2 77.1(5) 1_455 . 1_555 n
O1 Co O3 160.4(5) 1_455 . -1_454 n
O1 Co O3 67.6(5) 1_455 . -2_445 n
O1 Co O4 92.2(4) 1_455 . 1_465 n
O2 Co O3 99.8(5) 1_555 . -1_454 n
O2 Co O3 129.3(6) 1_555 . -2_445 n
O2 Co O4 108.5(6) 1_555 . 1_465 n
O3 Co O3 101.9(4) -1_454 . -2_445 n
O3 Co O4 107.0(5) -1_454 . 1_465 n
O3 Co O4 107.9(6) -2_445 . 1_465 n
O1 P O2 117.7(8) -2_445 . 1_555 n
O1 P O3 114.1(9) -2_445 . 1_555 n
O1 P O4 97.7(9) -2_445 . -2_445 n
O2 P O3 104.0(7) 1_555 . 1_555 n
O2 P O4 107.1(11) 1_555 . -2_445 n
O3 P O4 116.6(9) 1_555 . -2_445 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
Ba O1 3.326(10) . 1_555 n
Ba O1 2.471(11) . 2_555 n
Ba O1 3.326(10) . -1_555 n
Ba O1 2.471(11) . -2_445 n
Ba O2 3.400(14) . 2_445 n
Ba O2 2.887(13) . 2_455 n
Ba O2 2.887(13) . -2_545 n
Ba O2 3.400(14) . -2_555 n
Ba O4 2.729(12) . 1_565 n
Ba O4 2.729(12) . -1_545 n
Co O1 2.378(14) . 1_455 n
Co O2 1.972(12) . 1_555 n
Co O3 1.975(12) . -1_454 n
Co O3 2.250(12) . -2_445 n
Co O4 2.115(13) . 1_465 n
P O1 1.631(12) . -2_445 n
P O2 1.476(12) . 1_555 n
P O3 1.434(12) . 1_555 n
P O4 1.456(14) . -2_445 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
25070.0 0.0000399 25015.48633 25015.48633
24960.0 0.0000401 25025.47656 25025.47656
24901.0 0.0000402 25034.22656 25034.22656
24980.0 0.0000400 25041.81641 25041.81641
25453.0 0.0000393 25048.32227 25048.32227
25030.0 0.0000400 25053.81250 25053.81250
24929.0 0.0000401 25058.35352 25058.35352
25417.0 0.0000393 25062.01172 25062.01172
24887.0 0.0000402 25064.84766 25064.84766
25240.0 0.0000396 25066.91406 25066.91406
24815.0 0.0000403 25068.26758 25068.26758
24862.0 0.0000402 25068.95898 25068.95898
24993.0 0.0000400 25069.03320 25069.03320
25113.0 0.0000398 25068.53906 25068.53906
25258.0 0.0000396 25067.51758 25067.51758
25144.0 0.0000398 25066.00586 25066.00586
25070.0 0.0000399 25064.04688 25064.04688
24944.0 0.0000401 25061.67383 25061.67383
24950.0 0.0000401 25058.91797 25058.91797
25087.0 0.0000399 25055.81445 25055.81445
24982.0 0.0000400 25052.38867 25052.38867
25154.0 0.0000398 25048.66992 25048.66992
25112.0 0.0000398 25044.68359 25044.68359
24965.0 0.0000401 25040.45508 25040.45508
25243.0 0.0000396 25036.00391 25036.00391
24906.0 0.0000402 25031.35352 25031.35352
24842.0 0.0000403 25026.52344 25026.52344
25037.0 0.0000399 25021.53125 25021.53125
24812.0 0.0000403 25016.39258 25016.39258
24848.0 0.0000402 25011.12500 25011.12500
25204.0 0.0000397 25005.74414 25005.74414
24845.0 0.0000402 25000.25977 25000.25977
25063.0 0.0000399 24994.68555 24994.68555
25157.0 0.0000398 24989.03516 24989.03516
24938.0 0.0000401 24983.31836 24983.31836
24919.0 0.0000401 24977.54297 24977.54297
25183.0 0.0000397 24971.71875 24971.71875
25119.0 0.0000398 24965.85352 24965.85352
24953.0 0.0000401 24959.95703 24959.95703
24791.0 0.0000403 24954.03320 24954.03320
24885.0 0.0000402 24948.09180 24948.09180
24774.0 0.0000404 24942.13281 24942.13281
24847.0 0.0000402 24936.16406 24936.16406
25163.0 0.0000397 24930.19141 24930.19141
24880.0 0.0000402 24924.21680 24924.21680
25283.0 0.0000396 24918.24414 24918.24414
24676.0 0.0000405 24912.27734 24912.27734
24830.0 0.0000403 24906.31836 24906.31836
24816.0 0.0000403 24900.36914 24900.36914
25078.0 0.0000399 24894.43164 24894.43164
25075.0 0.0000399 24888.50781 24888.50781
24743.0 0.0000404 24882.59961 24882.59961
24766.0 0.0000404 24876.70703 24876.70703
24921.0 0.0000401 24870.83203 24870.83203
24700.0 0.0000405 24864.97266 24864.97266
24993.0 0.0000400 24859.13477 24859.13477
24842.0 0.0000403 24853.31250 24853.31250
24933.0 0.0000401 24847.50977 24847.50977
24981.0 0.0000400 24841.72266 24841.72266
24904.0 0.0000402 24835.95508 24835.95508
25012.0 0.0000400 24830.20508 24830.20508
24854.0 0.0000402 24824.47266 24824.47266
24844.0 0.0000403 24818.75586 24818.75586
24826.0 0.0000403 24813.05469 24813.05469
24842.0 0.0000403 24807.36719 24807.36719
24991.0 0.0000400 24801.69531 24801.69531
24927.0 0.0000401 24796.03516 24796.03516
24643.0 0.0000406 24790.38867 24790.38867
24594.0 0.0000407 24784.75391 24784.75391
24699.0 0.0000405 24779.12891 24779.12891
24902.0 0.0000402 24773.51172 24773.51172
24902.0 0.0000402 24767.90430 24767.90430
24781.0 0.0000404 24762.30273 24762.30273
24865.0 0.0000402 24756.70703 24756.70703
24830.0 0.0000403 24751.11523 24751.11523
24680.0 0.0000405 24745.52930 24745.52930
24682.0 0.0000405 24739.94531 24739.94531
24358.0 0.0000411 24734.36328 24734.36328
24733.0 0.0000404 24728.78125 24728.78125
24658.0 0.0000406 24723.19922 24723.19922
24403.0 0.0000410 24717.61523 24717.61523
24613.0 0.0000406 24712.03125 24712.03125
24617.0 0.0000406 24706.44141 24706.44141
24617.0 0.0000406 24700.84961 24700.84961
24563.0 0.0000407 24695.25195 24695.25195
24673.0 0.0000405 24689.64648 24689.64648
24701.0 0.0000405 24684.03711 24684.03711
24597.0 0.0000407 24678.41797 24678.41797
24603.0 0.0000406 24672.79297 24672.79297
24842.0 0.0000403 24667.15820 24667.15820
24839.0 0.0000403 24661.51367 24661.51367
24574.0 0.0000407 24655.85938 24655.85938
24714.0 0.0000405 24650.19531 24650.19531
24685.0 0.0000405 24644.51953 24644.51953
24862.0 0.0000402 24638.83203 24638.83203
24807.0 0.0000403 24633.13281 24633.13281
24546.0 0.0000407 24627.41992 24627.41992
24445.0 0.0000409 24621.69531 24621.69531
24573.0 0.0000407 24615.95703 24615.95703
24478.0 0.0000409 24610.20508 24610.20508
24482.0 0.0000408 24604.43945 24604.43945
24894.0 0.0000402 24598.66016 24598.66016
24634.0 0.0000406 24592.86719 24592.86719
24811.0 0.0000403 24587.06055 24587.06055
24647.0 0.0000406 24581.23828 24581.23828
24972.0 0.0000400 24575.40234 24575.40234
24524.0 0.0000408 24569.55078 24569.55078
24696.0 0.0000405 24563.68750 24563.68750
24563.0 0.0000407 24557.80664 24557.80664
24707.0 0.0000405 24551.91211 24551.91211
24490.0 0.0000408 24546.00586 24546.00586
24496.0 0.0000408 24540.08203 24540.08203
24790.0 0.0000403 24534.14648 24534.14648
24498.0 0.0000408 24528.19531 24528.19531
24608.0 0.0000406 24522.23242 24522.23242
24464.0 0.0000409 24516.25391 24516.25391
24654.0 0.0000406 24510.26367 24510.26367
24472.0 0.0000409 24504.26172 24504.26172
24414.0 0.0000410 24498.24414 24498.24414
24493.0 0.0000408 24492.21484 24492.21484
24563.0 0.0000407 24486.17578 24486.17578
24502.0 0.0000408 24480.12305 24480.12305
24445.0 0.0000409 24474.05859 24474.05859
24415.0 0.0000410 24467.98438 24467.98438
24260.0 0.0000412 24461.89844 24461.89844
24196.0 0.0000413 24455.80273 24455.80273
24409.0 0.0000410 24449.69531 24449.69531
24268.0 0.0000412 24443.58008 24443.58008
24169.0 0.0000414 24437.45508 24437.45508
24127.0 0.0000414 24431.32227 24431.32227
24391.0 0.0000410 24425.18164 24425.18164
24058.0 0.0000416 24419.03125 24419.03125
24156.0 0.0000414 24412.87500 24412.87500
24290.0 0.0000412 24406.70898 24406.70898
24339.0 0.0000411 24400.53906 24400.53906
24446.0 0.0000409 24394.36328 24394.36328
24424.0 0.0000409 24388.17969 24388.17969
24583.0 0.0000407 24381.99219 24381.99219
24301.0 0.0000412 24375.79883 24375.79883
24253.0 0.0000412 24369.60352 24369.60352
24333.0 0.0000411 24363.40234 24363.40234
24330.0 0.0000411 24357.19922 24357.19922
24490.0 0.0000408 24350.99023 24350.99023
24333.0 0.0000411 24344.78125 24344.78125
24148.0 0.0000414 24338.56836 24338.56836
24165.0 0.0000414 24332.35352 24332.35352
24468.0 0.0000409 24326.13867 24326.13867
24476.0 0.0000409 24319.92383 24319.92383
24490.0 0.0000408 24313.70703 24313.70703
24470.0 0.0000409 24307.49023 24307.49023
24477.0 0.0000409 24301.27344 24301.27344
24138.0 0.0000414 24295.05664 24295.05664
24618.0 0.0000406 24288.84180 24288.84180
24224.0 0.0000413 24282.62891 24282.62891
24043.0 0.0000416 24276.41797 24276.41797
24284.0 0.0000412 24270.20703 24270.20703
24072.0 0.0000415 24264.00195 24264.00195
24217.0 0.0000413 24257.79688 24257.79688
24143.0 0.0000414 24251.59570 24251.59570
24216.0 0.0000413 24245.39844 24245.39844
24174.0 0.0000414 24239.20508 24239.20508
24016.0 0.0000416 24233.01563 24233.01563
24298.0 0.0000412 24226.83008 24226.83008
24303.0 0.0000411 24220.65039 24220.65039
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7429.0 . . .
