#------------------------------------------------------------------------------
#$Date: 2021-03-03 12:35:44 +0200 (Wed, 03 Mar 2021) $
#$Revision: 262397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/07/1560796.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_1560796
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 V2 O8'
_chemical_formula_sum            'Ba Co2 O8 V2'
_chemical_formula_weight         485.07
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   12.45181(9)
_cell_length_b                   12.45181
_cell_length_c                   8.41844(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1305.259(14)
_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  2.64758
_exptl_absorpt_correction_T_min  1.62079
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 4
 Flat plate transmission absorption correction
Terms =    -0.31106         0.0000    
Correction is not refined.
;
_exptl_crystal_density_diffrn    4.937
_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/BaCo2V2O8/BACO2V2O8.'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.92117
_pd_proc_2theta_range_min        4.94117
_pd_proc_info_datetime           2018-05-04T20:01:57
_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:    9094.23     2:   -4949.50     3:   -117.731     4:   -497.806    
      5:    125.946     6:    12.3196     7:   -17.9979     8:    16.5743    
      9:    19.0536    10:   -16.4305    11:    17.1987    12:   -2.02684    
     13:   -16.8406    14:   -7.76355    15:   0.748619    16:    11.6183    
     17:    14.0646    18:   -9.63645    19:   -9.87470    20:    6.65681    
     21:    5.73176    22:   -13.1712    23:    14.4480    24:   -1.68128    
     25:   -11.0816    26:    14.9126    27:   -8.89196    28:    1.51614    
     29:    3.84159    30:   -10.8593    31:   0.260115    32:    3.16853    
     33:   -6.19642    34:    1.33143    35:   -1.42418    36:   -3.22912    
;
_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)   =   15.269 #2(GV)   =  -12.798 #3(GW)   =   15.954
 #4(GP)   =    0.000 #5(LX)   =    1.573 #6(ptec) =    -1.35
 #7(trns) =     0.00 #8(shft) =   0.0000 #9(sfec) =     0.00
 #10(S/L) =   0.0289 #11(H/L) =   0.0328 #12(eta) =   1.0000
 #13(S400 ) =  9.5E-04 #14(S004 ) =  5.0E-03
 #15(S220 ) =  1.8E-03 #16(S202 ) =  2.3E-03
 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        0.0089
_pd_proc_ls_prof_wR_expected     0.0103
_pd_proc_ls_prof_wR_factor       0.0117
_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   1.14
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.06110
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.891
_reflns_d_resolution_low         6.226
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             245
_cod_data_source_file            mmc5.cif
_cod_data_source_block           BACO2V2O8_01344_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 (21 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 (22 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1305.258(27)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               1560796
_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+1/4,+x+3/4,+z+1/4
3 -x+1/2,-y,+z+1/2
4 +y+1/4,-x+1/4,+z+3/4
5 -x,+y,+z+1/2
6 -y+1/4,-x+3/4,+z+3/4
7 +x+1/2,-y,+z
8 +y+1/4,+x+1/4,+z+1/4
-1 -x,-y,-z
-2 +y+3/4,-x+1/4,-z+3/4
-3 +x+1/2,+y,-z+1/2
-4 -y+3/4,+x+3/4,-z+1/4
-5 +x,-y,-z+1/2
-6 +y+3/4,+x+1/4,-z+1/4
-7 -x+1/2,+y,-z
-8 -y+3/4,-x+3/4,-z+3/4
101 +x+1/2,+y+1/2,+z+1/2
102 -y+3/4,+x+1/4,+z+3/4
103 -x,-y+1/2,+z
104 +y+3/4,-x+3/4,+z+1/4
105 -x+1/2,+y+1/2,+z
106 -y+3/4,-x+1/4,+z+1/4
107 +x,-y+1/2,+z+1/2
108 +y+3/4,+x+3/4,+z+3/4
-101 -x+1/2,-y+1/2,-z+1/2
-102 +y+1/4,-x+3/4,-z+1/4
-103 +x,+y+1/2,-z
-104 -y+1/4,+x+1/4,-z+3/4
-105 +x+1/2,-y+1/2,-z
-106 +y+1/4,+x+3/4,-z+3/4
-107 -x,+y+1/2,-z+1/2
-108 -y+1/4,-x+1/4,-z+1/4
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 0.25 0.375 1.0 Uiso 0.03660(30) 8
V V 0.58020(22) 0.0 0.25 1.0 Uiso 0.0391(7) 16
Co Co 0.83166(11) 0.08166(11) 0.125 1.0 Uiso 0.0360(6) 16
O O1 0.1570(4) 0.0746(4) 0.3804(6) 1.0 Uiso 0.0388(13) 32
O O2 0.4994(5) 0.08854(32) 0.3459(5) 1.0 Uiso 0.0385(14) 32
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 8.0 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
V 16.0 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
Co 16.0 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
O 64.0 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 V O1 112.75(31) 7_555 . -3_555 n
O1 V O2 112.04(19) 7_555 . 1_555 n
O1 V O2 106.33(22) 7_555 . -5_555 n
O1 V O2 106.33(22) -3_555 . 1_555 n
O1 V O2 112.04(19) -3_555 . -5_555 n
O2 V O2 107.3(4) 1_555 . -5_555 n
O1 Co O1 177.90(21) 5_654 . -2_555 n
O1 Co O1 92.62(19) 5_654 . -3_555 n
O1 Co O1 88.92(19) 5_654 . 108_544 n
O1 Co O2 92.85(17) 5_654 . -3_555 n
O1 Co O2 85.61(17) 5_654 . 108_544 n
O1 Co O1 88.92(19) -2_555 . -3_555 n
O1 Co O1 92.62(19) -2_555 . 108_544 n
O1 Co O2 85.61(17) -2_555 . -3_555 n
O1 Co O2 92.85(17) -2_555 . 108_544 n
O1 Co O1 85.41(26) -3_555 . 108_544 n
O1 Co O2 174.52(16) -3_555 . -3_555 n
O1 Co O2 94.48(17) -3_555 . 108_544 n
O1 Co O2 94.49(17) 108_544 . -3_555 n
O1 Co O2 174.52(16) 108_544 . 108_544 n
O2 Co O2 86.14(20) -3_555 . 108_544 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 2.931(4) . 1_555 n
Ba O1 2.931(4) . -2_455 n
Ba O1 2.931(4) . 103_555 n
Ba O1 2.931(4) . -104_555 n
Ba O2 2.739(4) . 2_545 n
Ba O2 3.092(4) . 6_554 n
Ba O2 2.739(4) . -3_455 n
Ba O2 3.092(4) . -7_556 n
Ba O2 2.739(4) . 104_455 n
Ba O2 3.092(4) . 108_444 n
Ba O2 2.739(4) . -101_555 n
Ba O2 3.092(4) . -105_456 n
V O1 1.727(6) . 7_555 n
V O1 1.727(6) . -3_555 n
V O2 1.697(4) . 1_555 n
V O2 1.697(4) . -5_555 n
Co O1 2.066(5) . 5_654 n
Co O1 2.066(5) . -2_555 n
Co O1 2.177(5) . -3_555 n
Co O1 2.177(5) . 108_544 n
Co O2 2.105(6) . -3_555 n
Co O2 2.105(6) . 108_544 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
14677.0 0.0000681 14549.49121 14549.49121
14718.0 0.0000679 14546.62500 14546.62500
14606.0 0.0000685 14543.55762 14543.55762
14314.0 0.0000699 14540.30176 14540.30176
14718.0 0.0000679 14536.86914 14536.86914
14607.0 0.0000685 14533.27344 14533.27344
14383.0 0.0000695 14529.52539 14529.52539
14343.0 0.0000697 14525.63672 14525.63672
14602.0 0.0000685 14521.61621 14521.61621
14491.0 0.0000690 14517.47559 14517.47559
14357.0 0.0000697 14513.22461 14513.22461
14390.0 0.0000695 14508.87207 14508.87207
14340.0 0.0000697 14504.42676 14504.42676
14543.0 0.0000688 14499.89648 14499.89648
14765.0 0.0000677 14495.29199 14495.29199
14542.0 0.0000688 14490.61816 14490.61816
14346.0 0.0000697 14485.88379 14485.88379
14413.0 0.0000694 14481.09570 14481.09570
14425.0 0.0000693 14476.25977 14476.25977
14591.0 0.0000685 14471.38379 14471.38379
14567.0 0.0000686 14466.47363 14466.47363
14449.0 0.0000692 14461.53418 14461.53418
14331.0 0.0000698 14456.57031 14456.57031
14525.0 0.0000688 14451.58984 14451.58984
14298.0 0.0000699 14446.59473 14446.59473
14266.0 0.0000701 14441.59082 14441.59082
14472.0 0.0000691 14436.58301 14436.58301
14449.0 0.0000692 14431.57422 14431.57422
14318.0 0.0000698 14426.56934 14426.56934
14623.0 0.0000684 14421.57129 14421.57129
14424.0 0.0000693 14416.58398 14416.58398
14546.0 0.0000687 14411.61035 14411.61035
14365.0 0.0000696 14406.65332 14406.65332
14292.0 0.0000700 14401.71582 14401.71582
14358.0 0.0000696 14396.79980 14396.79980
14493.0 0.0000690 14391.90918 14391.90918
14540.0 0.0000688 14387.04492 14387.04492
14348.0 0.0000697 14382.20898 14382.20898
14464.0 0.0000691 14377.40332 14377.40332
14421.0 0.0000693 14372.62988 14372.62988
14289.0 0.0000700 14367.89160 14367.89160
14516.0 0.0000689 14363.18652 14363.18652
14280.0 0.0000700 14358.51953 14358.51953
14223.0 0.0000703 14353.88965 14353.88965
14290.0 0.0000700 14349.29785 14349.29785
14578.0 0.0000686 14344.74707 14344.74707
14374.0 0.0000696 14340.23535 14340.23535
14409.0 0.0000694 14335.76563 14335.76563
14421.0 0.0000693 14331.33594 14331.33594
14539.0 0.0000688 14326.94922 14326.94922
14208.0 0.0000704 14322.60547 14322.60547
14354.0 0.0000697 14318.30273 14318.30273
14110.0 0.0000709 14314.04395 14314.04395
14431.0 0.0000693 14309.82813 14309.82813
14424.0 0.0000693 14305.65430 14305.65430
14240.0 0.0000702 14301.52441 14301.52441
14222.0 0.0000703 14297.43652 14297.43652
14317.0 0.0000698 14293.39160 14293.39160
14100.0 0.0000709 14289.38867 14289.38867
14223.0 0.0000703 14285.42871 14285.42871
14232.0 0.0000703 14281.50879 14281.50879
14176.0 0.0000705 14277.63086 14277.63086
14290.0 0.0000700 14273.79297 14273.79297
14203.0 0.0000704 14269.99609 14269.99609
14492.0 0.0000690 14266.23828 14266.23828
14175.0 0.0000705 14262.51953 14262.51953
14461.0 0.0000692 14258.83887 14258.83887
14273.0 0.0000701 14255.19629 14255.19629
14186.0 0.0000705 14251.58984 14251.58984
14355.0 0.0000697 14248.02051 14248.02051
14133.0 0.0000708 14244.48633 14244.48633
14238.0 0.0000702 14240.98730 14240.98730
14250.0 0.0000702 14237.52148 14237.52148
14223.0 0.0000703 14234.08887 14234.08887
14216.0 0.0000703 14230.68848 14230.68848
14333.0 0.0000698 14227.31934 14227.31934
14093.0 0.0000710 14223.98145 14223.98145
14043.0 0.0000712 14220.67188 14220.67188
14132.0 0.0000708 14217.39160 14217.39160
14279.0 0.0000700 14214.13965 14214.13965
14238.0 0.0000702 14210.91406 14210.91406
14402.0 0.0000694 14207.71484 14207.71484
14163.0 0.0000706 14204.54004 14204.54004
14301.0 0.0000699 14201.39063 14201.39063
14093.0 0.0000710 14198.26270 14198.26270
14218.0 0.0000703 14195.15820 14195.15820
14265.0 0.0000701 14192.07520 14192.07520
14315.0 0.0000699 14189.01172 14189.01172
14207.0 0.0000704 14185.96875 14185.96875
14215.0 0.0000703 14182.94434 14182.94434
14160.0 0.0000706 14179.93750 14179.93750
14108.0 0.0000709 14176.94727 14176.94727
14093.0 0.0000710 14173.97363 14173.97363
14175.0 0.0000705 14171.01465 14171.01465
14161.0 0.0000706 14168.07031 14168.07031
14345.0 0.0000697 14165.13965 14165.13965
14130.0 0.0000708 14162.22070 14162.22070
14249.0 0.0000702 14159.31348 14159.31348
13946.0 0.0000717 14156.41797 14156.41797
14017.0 0.0000713 14153.53223 14153.53223
14083.0 0.0000710 14150.65625 14150.65625
13961.0 0.0000716 14147.78809 14147.78809
14206.0 0.0000704 14144.92773 14144.92773
14209.0 0.0000704 14142.07520 14142.07520
14266.0 0.0000701 14139.22852 14139.22852
14177.0 0.0000705 14136.38770 14136.38770
14159.0 0.0000706 14133.55078 14133.55078
14231.0 0.0000703 14130.71973 14130.71973
14096.0 0.0000709 14127.89063 14127.89063
14266.0 0.0000701 14125.06543 14125.06543
14169.0 0.0000706 14122.24219 14122.24219
14084.0 0.0000710 14119.41992 14119.41992
13994.0 0.0000715 14116.59961 14116.59961
14146.0 0.0000707 14113.77930 14113.77930
14324.0 0.0000698 14110.95801 14110.95801
14085.0 0.0000710 14108.13672 14108.13672
13971.0 0.0000716 14105.31445 14105.31445
14351.0 0.0000697 14102.49023 14102.49023
13955.0 0.0000717 14099.66406 14099.66406
13965.0 0.0000716 14096.83398 14096.83398
14199.0 0.0000704 14094.00195 14094.00195
13924.0 0.0000718 14091.16602 14091.16602
13941.0 0.0000717 14088.32617 14088.32617
13978.0 0.0000715 14085.48047 14085.48047
13985.0 0.0000715 14082.63086 14082.63086
14028.0 0.0000713 14079.77637 14079.77637
14030.0 0.0000713 14076.91504 14076.91504
14184.0 0.0000705 14074.04883 14074.04883
14070.0 0.0000711 14071.17480 14071.17480
13939.0 0.0000717 14068.29590 14068.29590
14125.0 0.0000708 14065.40820 14065.40820
14252.0 0.0000702 14062.51465 14062.51465
14126.0 0.0000708 14059.61230 14059.61230
13820.0 0.0000724 14056.70313 14056.70313
14135.0 0.0000707 14053.78516 14053.78516
14195.0 0.0000704 14050.85938 14050.85938
13902.0 0.0000719 14047.92480 14047.92480
13969.0 0.0000716 14044.98145 14044.98145
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3758.0 0.0002661 3733.21313 3774.90698
3751.0 0.0002666 3731.51831 3776.77759
3781.0 0.0002645 3729.76001 3776.90063
3817.0 0.0002620 3727.92700 3774.71631
3720.0 0.0002688 3726.00488 3770.24805
3836.0 0.0002607 3723.98047 3764.06567
3831.0 0.0002610 3721.83765 3756.92139
3800.0 0.0002632 3719.56177 3749.45410
3655.0 0.0002736 3717.13428 3742.09106
3630.0 0.0002755 3714.53564 3735.07935
3737.0 0.0002676 3711.74878 3728.53979
3724.0 0.0002685 3708.74951 3722.48804
3703.0 0.0002701 3705.51831 3716.87207
3806.0 0.0002627 3702.02881 3711.59399
3654.0 0.0002737 3698.25806 3706.53979
3721.0 0.0002687 3694.17773 3701.59863
3572.0 0.0002800 3689.75830 3696.67578
3713.0 0.0002693 3684.97290 3691.70386
3672.0 0.0002723 3679.78516 3686.62939
3711.0 0.0002695 3674.16553 3681.42163
3731.0 0.0002680 3668.07471 3676.04980
3670.0 0.0002725 3661.47852 3670.48120
3677.0 . . .
