#------------------------------------------------------------------------------
#$Date: 2021-03-03 12:37:04 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560797.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_1560797
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 V P O8'
_chemical_formula_sum            'Ba Co2 O8 P V'
_chemical_formula_weight         465.10
_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                   4.97000(8)
_cell_length_b                   4.97
_cell_length_c                   22.7015(5)
_cell_measurement_temperature    298(2)
_cell_volume                     485.622(13)
_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  0.78187
_exptl_absorpt_correction_T_min  0.59916
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =     0.15890         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    4.771
_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/BaCo2V2-2xP2xO8/2017-12-26/BaCo2P2O8'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.93864
_pd_proc_2theta_range_min        4.95865
_pd_proc_info_datetime           2018-05-04T20:05:57
_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:    6281.63     2:   -3423.84     3:   -134.122     4:   -367.973    
      5:    76.5308     6:    24.5608     7:   -35.5394     8:    23.5191    
      9:   -11.8690    10:   -10.5694    11:    16.0637    12:   -26.7066    
     13:    6.00186    14:    6.71721    15:   -15.4924    16:    2.25068    
     17:    1.70787    18:   -3.55997    19:   -7.16953    20:    7.40981    
     21:    2.99400    22:   -5.94577    23:    9.01077    24:   -9.57789    
     25:   0.539595    26:    8.25399    27:   -17.4385    28:    6.45127    
     29:    11.5980    30:   -12.7723    31:    6.58807    32:   -2.22762    
     33:    2.95467    34:   -6.84106    35:    10.9065    36:   -3.76170    
;
_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)   =   94.055 #2(GV)   =   -7.295 #3(GW)   =   16.299
 #4(GP)   =    0.000 #5(LX)   =    2.661 #6(ptec) =     2.51
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0230 #11(H/L) =   0.0230 #12(eta) =   0.0000
 #13(S400 ) =  6.2E-01 #14(S004 ) =  9.1E-04 #15(S202 ) = -2.1E-02
 #16(S310 ) =  2.8E-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        0.0113
_pd_proc_ls_prof_wR_expected     0.0124
_pd_proc_ls_prof_wR_factor       0.0152
_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   1.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10277
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.890
_reflns_d_resolution_low         7.567
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              2
_reflns_limit_k_min              -2
_reflns_limit_l_max              24
_reflns_limit_l_min              -23
_reflns_number_total             167
_cod_data_source_file            mmc7.cif
_cod_data_source_block           BACO2VPO8_00676_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        485.620(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ba Co2 O8 P1.00 V1.00'
_cod_database_code               1560797
_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 -y,x-y,+z
3 y-x,-x,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
101 +x+1/3,+y+2/3,+z+2/3
102 -y+1/3,x-y+2/3,+z+2/3
103 y-x+1/3,-x+2/3,+z+2/3
-101 -x+2/3,-y+1/3,-z+1/3
-102 +y+2/3,y-x+1/3,-z+1/3
-103 x-y+2/3,+x+1/3,-z+1/3
201 +x+2/3,+y+1/3,+z+1/3
202 -y+2/3,x-y+1/3,+z+1/3
203 y-x+2/3,-x+1/3,+z+1/3
-201 -x+1/3,-y+2/3,-z+2/3
-202 +y+1/3,y-x+2/3,-z+2/3
-203 x-y+1/3,+x+2/3,-z+2/3
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 0.0342(7) 3
Co Co 0.0 0.0 0.17082(15) 1.0 Uiso 0.0340(11) 6
P P 0.0 0.0 0.57697(21) 0.5 Uiso 0.0362(11) 6
V V 0.0 0.0 0.57697(21) 0.5 Uiso 0.0362(11) 6
O O1 0.0 0.0 0.6437(5) 1.0 Uiso 0.0174(30) 6
O O2 0.3448(11) 0.3538(11) 0.22125(26) 1.0 Uiso 0.0391(21) 18
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 3.0 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 6.0 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 3.0 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
V 3.0 0.000 0.000 10.2971 6.86570 7.35110 0.43850 2.07030 26.8938 2.05710
102.478 1.21990 International_Tables_Vol_C
O 24.0 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
O2 Co O2 92.61(23) 1_555 . 2_555 n
O2 Co O2 92.61(23) 1_555 . 3_555 n
O2 Co O2 93.68(21) 1_555 . -101_555 n
O2 Co O2 88.79(27) 1_555 . -102_455 n
O2 Co O2 173.48(23) 1_555 . -103_445 n
O2 Co O2 92.61(23) 2_555 . 3_555 n
O2 Co O2 173.48(23) 2_555 . -101_555 n
O2 Co O2 93.68(21) 2_555 . -102_455 n
O2 Co O2 88.79(27) 2_555 . -103_445 n
O2 Co O2 88.79(27) 3_555 . -101_555 n
O2 Co O2 173.48(23) 3_555 . -102_455 n
O2 Co O2 93.68(21) 3_555 . -103_445 n
O2 Co O2 84.76(27) -101_555 . -102_455 n
O2 Co O2 84.76(27) -101_555 . -103_445 n
O2 Co O2 84.76(27) -102_455 . -103_445 n
O1 P O2 107.79(27) 1_555 . 201_445 n
O1 P O2 107.79(27) 1_555 . 202_555 n
O1 P O2 107.79(27) 1_555 . 203_455 n
O2 P O2 111.10(26) 201_445 . 202_555 n
O2 P O2 111.10(26) 201_445 . 203_455 n
O2 P O2 111.10(26) 202_555 . 203_455 n
O1 V O2 107.79(27) 1_555 . 201_445 n
O1 V O2 107.79(27) 1_555 . 202_555 n
O1 V O2 107.79(27) 1_555 . 203_455 n
O2 V O2 111.10(26) 201_445 . 202_555 n
O2 V O2 111.10(26) 201_445 . 203_455 n
O2 V O2 111.10(26) 202_555 . 203_455 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 2.9163(18) . -201_555 n
Ba O1 2.9163(18) . -201_545 n
Ba O1 2.9163(18) . -201_445 n
Ba O1 2.9163(18) . 201_444 n
Ba O1 2.9163(18) . 201_454 n
Ba O1 2.9163(18) . 201_554 n
Ba O2 3.034(6) . 101_444 n
Ba O2 3.034(6) . 102_544 n
Ba O2 3.034(6) . 103_554 n
Ba O2 3.034(6) . -101_555 n
Ba O2 3.034(6) . -102_455 n
Ba O2 3.034(6) . -103_445 n
Co O2 2.080(5) . 1_555 n
Co O2 2.080(5) . 2_555 n
Co O2 2.080(5) . 3_555 n
Co O2 2.124(6) . -101_555 n
Co O2 2.124(6) . -102_455 n
Co O2 2.124(6) . -103_445 n
P O1 1.515(11) . 1_555 n
P O2 1.664(5) . 201_445 n
P O2 1.664(5) . 202_555 n
P O2 1.664(5) . 203_455 n
V O1 1.515(11) . 1_555 n
V O2 1.664(5) . 201_445 n
V O2 1.664(5) . 202_555 n
V O2 1.664(5) . 203_455 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
10047.0 0.0000995 9999.50781 9999.50781
9911.0 0.0001009 9983.18652 9983.18652
9768.0 0.0001024 9968.56445 9968.56445
9938.0 0.0001006 9955.51563 9955.51563
9951.0 0.0001005 9943.92188 9943.92188
10014.0 0.0000999 9933.66992 9933.66992
9949.0 0.0001005 9924.65527 9924.65527
9880.0 0.0001012 9916.77734 9916.77734
9959.0 0.0001004 9909.94043 9909.94043
9790.0 0.0001021 9904.05762 9904.05762
9953.0 0.0001005 9899.04297 9899.04297
10077.0 0.0000992 9894.81934 9894.81934
9947.0 0.0001005 9891.30957 9891.30957
9812.0 0.0001019 9888.44629 9888.44629
9975.0 0.0001003 9886.16309 9886.16309
9867.0 0.0001013 9884.39746 9884.39746
10056.0 0.0000994 9883.09180 9883.09180
9802.0 0.0001020 9882.19336 9882.19336
9869.0 0.0001013 9881.65137 9881.65137
9891.0 0.0001011 9881.41797 9881.41797
10106.0 0.0000990 9881.45020 9881.45020
9836.0 0.0001017 9881.70703 9881.70703
9785.0 0.0001022 9882.15137 9882.15137
10021.0 0.0000998 9882.74609 9882.74609
9878.0 0.0001012 9883.46094 9883.46094
9863.0 0.0001014 9884.26465 9884.26465
9831.0 0.0001017 9885.13086 9885.13086
9965.0 0.0001004 9886.03320 9886.03320
9768.0 0.0001024 9886.94922 9886.94922
9886.0 0.0001012 9887.85645 9887.85645
9828.0 0.0001018 9888.73730 9888.73730
9925.0 0.0001008 9889.57422 9889.57422
9919.0 0.0001008 9890.35059 9890.35059
9880.0 0.0001012 9891.05176 9891.05176
9647.0 0.0001037 9891.66699 9891.66699
9936.0 0.0001006 9892.18457 9892.18457
9820.0 0.0001018 9892.59375 9892.59375
9868.0 0.0001013 9892.88672 9892.88672
9965.0 0.0001004 9893.05566 9893.05566
9886.0 0.0001012 9893.09473 9893.09473
9751.0 0.0001026 9892.99902 9892.99902
9861.0 0.0001014 9892.76270 9892.76270
9879.0 0.0001012 9892.38477 9892.38477
10016.0 0.0000998 9891.86133 9891.86133
9857.0 0.0001015 9891.19141 9891.19141
10040.0 0.0000996 9890.37305 9890.37305
9767.0 0.0001024 9889.40723 9889.40723
10059.0 0.0000994 9888.29297 9888.29297
9976.0 0.0001002 9887.03223 9887.03223
10000.0 0.0001000 9885.62598 9885.62598
9966.0 0.0001003 9884.07715 9884.07715
9896.0 0.0001011 9882.38672 9882.38672
9847.0 0.0001016 9880.55859 9880.55859
9737.0 0.0001027 9878.59473 9878.59473
9908.0 0.0001009 9876.50000 9876.50000
9873.0 0.0001013 9874.27832 9874.27832
9762.0 0.0001024 9871.93164 9871.93164
9715.0 0.0001029 9869.46680 9869.46680
9786.0 0.0001022 9866.88672 9866.88672
9899.0 0.0001010 9864.19727 9864.19727
9728.0 0.0001028 9861.40234 9861.40234
9854.0 0.0001015 9858.50684 9858.50684
9918.0 0.0001008 9855.51660 9855.51660
9805.0 0.0001020 9852.43555 9852.43555
9892.0 0.0001011 9849.27051 9849.27051
9819.0 0.0001018 9846.02637 9846.02637
9862.0 0.0001014 9842.70703 9842.70703
9733.0 0.0001027 9839.32031 9839.32031
9869.0 0.0001013 9835.86914 9835.86914
9779.0 0.0001023 9832.35938 9832.35938
9781.0 0.0001022 9828.79688 9828.79688
9831.0 0.0001017 9825.18652 9825.18652
9774.0 0.0001023 9821.53418 9821.53418
9937.0 0.0001006 9817.84277 9817.84277
9784.0 0.0001022 9814.12012 9814.12012
9741.0 0.0001027 9810.36914 9810.36914
9688.0 0.0001032 9806.59570 9806.59570
9706.0 0.0001030 9802.80371 9802.80371
9779.0 0.0001023 9798.99805 9798.99805
9880.0 0.0001012 9795.18359 9795.18359
9874.0 0.0001013 9791.36426 9791.36426
9821.0 0.0001018 9787.54395 9787.54395
9841.0 0.0001016 9783.72852 9783.72852
9747.0 0.0001026 9779.91992 9779.91992
9916.0 0.0001008 9776.12207 9776.12207
9744.0 0.0001026 9772.33984 9772.33984
9778.0 0.0001023 9768.57715 9768.57715
9723.0 0.0001028 9764.83496 9764.83496
9904.0 0.0001010 9761.11914 9761.11914
9728.0 0.0001028 9757.43164 9757.43164
9857.0 0.0001015 9753.77441 9753.77441
9672.0 0.0001034 9750.15234 9750.15234
9854.0 0.0001015 9746.56738 9746.56738
9785.0 0.0001022 9743.02148 9743.02148
9972.0 0.0001003 9739.51660 9739.51660
9746.0 0.0001026 9736.05664 9736.05664
9654.0 0.0001036 9732.64258 9732.64258
9738.0 0.0001027 9729.27637 9729.27637
9687.0 0.0001032 9725.95898 9725.95898
9772.0 0.0001023 9722.69434 9722.69434
9774.0 0.0001023 9719.48145 9719.48145
9781.0 0.0001022 9716.32324 9716.32324
9673.0 0.0001034 9713.22070 9713.22070
9725.0 0.0001028 9710.17480 9710.17480
9823.0 0.0001018 9707.18555 9707.18555
9688.0 0.0001032 9704.25586 9704.25586
9776.0 0.0001023 9701.38477 9701.38477
9602.0 0.0001041 9698.57324 9698.57324
9604.0 0.0001041 9695.82227 9695.82227
9719.0 0.0001029 9693.13184 9693.13184
9646.0 0.0001037 9690.50195 9690.50195
9587.0 0.0001043 9687.93262 9687.93262
9727.0 0.0001028 9685.42480 9685.42480
9730.0 0.0001028 9682.97754 9682.97754
9692.0 0.0001032 9680.59180 9680.59180
9817.0 0.0001019 9678.26563 9678.26563
9680.0 0.0001033 9676.00000 9676.00000
9589.0 0.0001043 9673.79492 9673.79492
9692.0 0.0001032 9671.64844 9671.64844
9766.0 0.0001024 9669.55957 9669.55957
9597.0 0.0001042 9667.53027 9667.53027
9688.0 0.0001032 9665.55664 9665.55664
9766.0 0.0001024 9663.64063 9663.64063
9765.0 0.0001024 9661.77930 9661.77930
9671.0 0.0001034 9659.97168 9659.97168
9634.0 0.0001038 9658.21875 9658.21875
9678.0 0.0001033 9656.51758 9656.51758
9697.0 0.0001031 9654.86816 9654.86816
9599.0 0.0001042 9653.26855 9653.26855
9663.0 0.0001035 9651.71777 9651.71777
9554.0 0.0001047 9650.21387 9650.21387
9676.0 0.0001033 9648.75684 9648.75684
9795.0 0.0001021 9647.34473 9647.34473
9443.0 0.0001059 9645.97559 9645.97559
9744.0 0.0001026 9644.64844 9644.64844
9650.0 0.0001036 9643.36230 9643.36230
9551.0 0.0001047 9642.11523 9642.11523
9645.0 0.0001037 9640.90527 9640.90527
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2543.0 0.000393 2463.01099 2529.82544
2552.0 0.000392 2459.74194 2533.07593
2523.0 0.000396 2456.46924 2537.10913
2527.0 0.000396 2453.19873 2541.97266
2558.0 0.000391 2449.93286 2547.67749
2540.0 0.000394 2446.67456 2554.19067
2539.0 0.000394 2443.43140 2561.43164
2567.0 0.000390 2440.20483 2569.24487
2519.0 0.000397 2437.00293 2577.41309
2559.0 0.000391 2433.82886 2585.63794
2588.0 0.000386 2430.69067 2593.55176
2626.0 0.000381 2427.59351 2600.70703
2641.0 0.000379 2424.54321 2606.59790
2712.0 0.000369 2421.54956 2610.68140
2540.0 0.000394 2418.61694 2612.41626
2615.0 0.000382 2415.75635 2611.35718
2596.0 0.000385 2412.97461 2607.22363
2557.0 0.000391 2410.28247 2599.99805
2740.0 . . .
