#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000100.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_3000100
loop_
_publ_author_name
'Bubnova, Rimma'
'Volkov, Sergey'
'Barbara Albert'
'Filatov, Stanislav'
_publ_section_title
;
 Borates--Crystal Structures of Prospective Nonlinear Optical Materials:
 High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic
 Vibrations
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              93
_journal_paper_doi               10.3390/cryst7030093
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'B2 Ba O4'
_chemical_formula_weight         223
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   12.5806(14)
_cell_length_b                   12.5806(14)
_cell_length_c                   12.7947(18)
_cell_measurement_temperature    323
_cell_volume                     1753.7(4)
_diffrn_ambient_temperature      323
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5166
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    10.052
_exptl_crystal_density_diffrn    3.7999
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.78
_refine_ls_abs_structure_details
'  516 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3800(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.30
_refine_ls_goodness_of_fit_ref   3.28
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0451
_refine_ls_shift/su_mean         0.0076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                1028
_reflns_number_total             1043
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_323K.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Released structure into public domain as published material.

 Antanas Vaitkus,
 2021-05-18
;
_cod_original_sg_symbol_Hall     'R 3;-2"c'
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'B2 Ba1 O4'
_cod_database_code               3000100
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,z+1/2
5 -x+y,y,z+1/2
6 x,x-y,z+1/2
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -y+2/3,-x+1/3,z+5/6
11 -x+y+2/3,y+1/3,z+5/6
12 x+2/3,x-y+1/3,z+5/6
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -y+1/3,-x+2/3,z+1/6
17 -x+y+1/3,y+2/3,z+1/6
18 x+1/3,x-y+2/3,z+1/6
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.0214(7) -0.1014(7) 0.2425(6) Uani 0.017(3) 18 1 d . . .
B2 B 0.0422(7) -0.0874(7) 0.5030(6) Uani 0.019(3) 18 1 d . . .
Ba1 Ba 0.36073(3) 0.35763(3) 0.37993(2) Uani 0.01553(17) 18 1 d . . .
O1 O -0.0410(5) 0.0830(5) 0.5007(5) Uani 0.024(2) 18 1 d . . .
O2 O 0.1636(5) 0.2494(5) 0.5091(5) Uani 0.0238(19) 18 1 d . . .
O3 O 0.1183(5) 0.0214(5) 0.2441(5) Uani 0.024(2) 18 1 d . . .
O4 O 0.0457(5) 0.2380(4) 0.7349(4) Uani 0.0212(18) 18 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B1 B 0.014(3) 0.015(3) 0.022(3) 0.008(3) 0.001(3) 0.003(3)
B2 B 0.014(3) 0.016(3) 0.026(3) 0.007(3) -0.002(3) -0.005(3)
Ba1 Ba 0.0114(2) 0.0120(2) 0.0233(2) 0.00596(13) -0.00061(19) -0.0001(2)
O1 O 0.015(2) 0.013(2) 0.047(3) 0.0087(19) 0.001(2) 0.001(2)
O2 O 0.018(2) 0.014(2) 0.039(3) 0.0076(18) 0.007(2) 0.003(2)
O3 O 0.011(2) 0.012(2) 0.048(3) 0.0060(19) 0.000(2) -0.001(2)
O4 O 0.020(2) 0.013(2) 0.029(2) 0.0078(19) 0.0020(18) -0.0020(19)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
B2 O1 B2 2_555 . 3_555 124.5(10)
B1 O3 B1 . . 2_555 123.9(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 B2 . 2_555 1.417(11)
O1 B2 . 3_555 1.404(9)
O2 B2 . 2_555 1.323(11)
O3 B1 . . 1.410(8)
O3 B1 . 2_555 1.395(15)
O4 B1 . 6_555 1.327(14)
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 67136.90 81611.60 257.55 o
-2 4 0 178933.00 140794.00 712.14 o
-1 5 0 145710.00 118363.00 508.90 o
-4 5 0 151848.00 181487.00 264.70 o
-3 6 0 224742.00 215190.00 369.32 o
0 6 0 151109.00 141474.00 331.95 o
-6 6 0 149011.00 170116.00 234.04 o
-2 7 0 68188.60 70945.50 146.24 o
-5 7 0 70678.30 73495.60 119.61 o
-4 8 0 73523.10 75887.20 127.83 o
-1 8 0 22276.50 19699.30 109.89 o
-7 8 0 20993.80 23864.20 73.86 o
-3 9 0 128807.00 124132.00 172.60 o
-6 9 0 128192.00 136119.00 146.87 o
0 9 0 60363.00 51822.90 204.29 o
-9 9 0 58520.80 62454.60 138.88 o
-5 10 0 485.67 667.01 64.02 o
-2 10 0 162.17 125.93 82.58 <
-8 10 0 44.95 780.28 59.86 o
-4 11 0 16848.70 15230.60 89.97 o
-7 11 0 16323.00 16771.90 83.66 o
-1 11 0 7059.49 6174.95 93.37 o
-10 11 0 6815.93 7468.35 64.31 o
-6 12 0 9031.33 9091.79 81.05 o
-3 12 0 4954.27 5700.76 97.36 o
-9 12 0 5584.72 5224.61 66.32 o
0 12 0 1246.20 1032.91 136.34 o
-12 12 0 1347.03 1572.19 90.90 o
-5 13 0 2681.69 2835.14 86.85 o
-8 13 0 2693.37 2903.40 78.58 o
-2 13 0 1028.45 1235.17 97.08 o
-11 13 0 1194.02 1086.57 74.37 o
-7 14 0 17053.60 17051.10 91.82 o
-4 14 0 10959.90 10119.40 99.76 o
-10 14 0 11104.00 10822.80 76.90 o
-1 14 0 1656.84 1969.05 117.77 o
-13 14 0 1948.72 2070.65 82.66 o
-6 15 0 938.17 898.41 92.94 o
-9 15 0 861.64 1160.65 78.48 o
-3 15 0 3597.27 3297.14 101.36 o
-12 15 0 3640.70 3460.64 82.74 o
-8 16 0 11779.70 11399.10 110.15 o
-5 16 0 15864.20 14694.60 118.72 o
-11 16 0 16297.40 16225.30 97.92 o
-7 17 0 10212.50 9410.22 122.48 o
-10 17 0 9966.91 9902.94 110.01 o
-2 3 1 18057.60 18590.60 128.60 o
-1 3 -1 17522.60 17540.60 130.57 o
-1 4 1 54917.20 61816.50 155.86 o
-3 4 -1 57598.70 61026.70 156.73 o
-3 5 1 15464.00 13805.00 95.62 o
-2 5 -1 13478.30 16508.60 82.56 o
-5 6 1 75603.40 86264.40 123.93 o
-1 6 -1 78047.40 72183.40 174.98 o
-2 6 1 167567.00 181392.00 294.58 o
-4 6 -1 164359.00 191246.00 257.04 o
-4 7 1 38275.00 35115.80 112.85 o
-3 7 -1 35992.30 38698.40 95.21 o
-1 7 1 95528.70 95627.70 161.60 o
-6 7 -1 98646.70 104232.00 138.99 o
-6 8 1 12148.60 12276.30 64.85 o
-2 8 -1 12211.60 10911.00 96.24 o
-3 8 1 6335.15 6495.39 81.09 o
-5 8 -1 6684.66 6383.59 64.48 o
-8 9 1 17905.80 20456.30 71.34 o
-1 9 -1 19405.90 16582.30 102.96 o
-5 9 1 88957.40 89668.50 150.86 o
-4 9 -1 90606.80 90048.30 135.31 o
-2 9 1 160665.00 152412.00 190.83 o
-7 9 -1 156512.00 176477.00 166.40 o
-7 10 1 24767.80 23028.00 80.16 o
-3 10 -1 22084.60 23445.90 101.01 o
-4 10 1 103890.00 104373.00 155.78 o
-6 10 -1 107404.00 108056.00 133.59 o
-1 10 1 124472.00 113510.00 191.00 o
-9 10 -1 125754.00 135160.00 132.01 o
-9 11 1 19087.00 18637.30 75.40 o
-2 11 -1 18484.70 16441.30 106.76 o
-6 11 1 5276.34 4461.23 68.41 o
-5 11 -1 4689.36 5010.26 72.52 o
-3 11 1 2396.20 2535.44 78.59 o
-8 11 -1 2669.97 2523.57 68.26 o
-11 12 1 5864.43 6606.45 74.60 o
-1 12 -1 6194.45 5409.86 101.57 o
-8 12 1 26523.60 28828.30 86.27 o
-4 12 -1 27308.60 25797.90 105.27 o
-5 12 1 81909.10 76766.00 142.31 o
-7 12 -1 79418.60 83495.90 131.14 o
-2 12 1 105339.00 91049.50 177.17 o
-10 12 -1 104293.00 111787.00 123.93 o
-10 13 1 10788.30 11824.30 74.84 o
-3 13 -1 11152.80 10205.20 95.65 o
-7 13 1 57614.10 57359.00 115.87 o
-6 13 -1 56816.90 55113.60 126.53 o
-4 13 1 92377.80 80705.80 170.95 o
-9 13 -1 94399.60 96704.40 138.25 o
-1 13 1 93146.90 80071.50 176.84 o
-12 13 -1 92369.10 96646.40 120.02 o
-12 14 1 1602.35 1665.30 76.45 o
-2 14 -1 1719.23 1570.37 99.18 o
-9 14 1 1855.03 1673.92 70.26 o
-5 14 -1 1923.47 1707.06 93.00 o
-6 14 1 2424.65 2416.73 80.63 o
-8 14 -1 2477.37 2410.61 80.63 o
-3 14 1 627.12 662.84 101.18 o
-11 14 -1 585.30 807.37 74.34 o
-14 15 1 2406.86 2608.48 95.08 o
-1 15 -1 2272.52 2465.68 111.61 o
-11 15 1 4658.23 4669.52 84.86 o
-4 15 -1 4589.03 4249.17 103.49 o
-8 15 1 31304.70 30797.10 96.75 o
-7 15 -1 30796.40 30083.50 121.95 o
-5 15 1 53653.20 49653.40 136.32 o
-10 15 -1 55322.30 53926.70 115.13 o
-2 15 1 68464.90 60853.80 175.85 o
-13 15 -1 69677.60 71145.20 126.61 o
-13 16 1 8402.91 9019.22 93.32 o
-3 16 -1 8548.17 7856.42 120.29 o
-10 16 1 10537.40 10755.00 91.37 o
-6 16 -1 10752.60 9238.11 116.31 o
-7 16 1 39009.40 37749.20 137.19 o
-9 16 -1 39093.60 37962.00 137.19 o
-4 16 1 49329.60 44084.80 144.26 o
-12 16 -1 47920.70 51377.30 118.71 o
-9 17 1 2382.20 1978.02 103.35 o
-8 17 -1 1986.80 2165.63 111.59 o
-11 17 -1 3521.01 3085.74 248.18 o
0 1 2 12298.20 11759.00 174.05 o
-1 1 -2 12328.80 12841.90 178.42 o
-2 2 2 23826.50 25871.70 204.78 o
0 2 -2 24505.40 25834.10 202.98 o
-1 3 2 1890.44 2253.18 89.21 o
-2 3 -2 1808.26 2451.81 112.01 o
-3 4 2 32801.50 34320.70 121.48 o
-1 4 -2 32453.50 33725.10 128.01 o
0 4 2 59002.60 62293.40 214.09 o
-4 4 -2 56512.30 67195.40 222.32 o
-5 5 2 170763.00 191400.00 359.80 o
0 5 -2 175357.00 158172.00 486.03 o
-2 5 2 60467.30 59923.80 160.27 o
-3 5 -2 58284.20 65248.90 150.57 o
-4 6 2 17047.60 18553.30 86.79 o
-2 6 -2 17991.80 17054.80 89.03 o
-1 6 2 3563.41 4147.10 68.46 o
-5 6 -2 4022.44 3803.11 66.43 o
-6 7 2 40954.30 42569.80 95.30 o
-1 7 -2 40137.00 38193.30 136.33 o
-3 7 2 39997.50 41147.50 121.61 o
-4 7 -2 41283.10 41739.40 100.05 o
0 7 2 53519.40 53693.20 155.38 o
-7 7 -2 53404.30 58634.10 168.49 o
-8 8 2 199290.00 221890.00 271.19 o
0 8 -2 202365.00 187810.00 353.43 o
-5 8 2 116533.00 122254.00 161.12 o
-3 8 -2 115342.00 116215.00 160.93 o
-2 8 2 51268.10 49422.60 126.41 o
-6 8 -2 51244.30 55024.80 106.79 o
-7 9 2 44870.20 46492.00 94.70 o
-2 9 -2 44529.60 42299.00 118.34 o
-4 9 2 8430.16 8617.65 85.34 o
-5 9 -2 8829.46 8531.53 70.80 o
-1 9 2 5075.10 5036.94 76.73 o
-8 9 -2 5461.05 5078.11 64.31 o
-9 10 2 52648.90 53330.30 96.84 o
-1 10 -2 50094.40 47802.10 133.15 o
-6 10 2 37064.20 40044.80 104.48 o
-4 10 -2 39209.20 35647.80 111.08 o
-3 10 2 34296.10 33054.40 108.42 o
-7 10 -2 34600.60 35997.40 91.43 o
0 10 2 12065.60 9870.70 147.91 o
-10 10 -2 10751.90 12980.60 91.57 o
-11 11 2 162600.00 177011.00 229.64 o
0 11 -2 163265.00 150294.00 305.55 o
-8 11 2 147155.00 157717.00 154.12 o
-3 11 -2 147257.00 141898.00 186.35 o
-5 11 2 75769.80 71630.30 140.18 o
-6 11 -2 71818.10 77165.40 128.84 o
-2 11 2 23381.90 22723.20 98.73 o
-9 11 -2 24500.10 24615.40 84.10 o
-10 12 2 44615.00 44949.00 97.87 o
-2 12 -2 43272.80 41939.30 121.16 o
-7 12 2 14776.60 16402.70 79.29 o
-5 12 -2 15732.00 14357.30 91.87 o
-4 12 2 7733.98 7960.44 87.18 o
-8 12 -2 8412.83 7924.88 70.61 o
-1 12 2 715.43 793.01 97.06 o
-11 12 -2 770.36 693.91 61.96 o
-12 13 2 29036.10 30714.10 96.66 o
-1 13 -2 29627.80 27229.50 121.92 o
-9 13 2 32406.90 34186.60 92.78 o
-4 13 -2 33171.00 30165.50 113.93 o
-6 13 2 19213.10 18504.90 89.92 o
-7 13 -2 18934.30 18877.80 100.36 o
-3 13 2 2791.40 2510.44 103.40 o
-10 13 -2 2805.91 2793.77 72.38 o
0 13 2 4418.95 4176.54 163.50 o
-13 13 -2 4653.40 4572.48 107.64 o
-14 14 2 75288.30 75379.90 193.74 o
0 14 -2 73247.40 70944.60 215.02 o
-11 14 2 106324.00 110820.00 138.41 o
-3 14 -2 107710.00 100210.00 173.70 o
-8 14 2 76340.90 78710.40 123.34 o
-6 14 -2 76911.50 74605.20 151.52 o
-5 14 2 30003.40 27361.70 113.57 o
-9 14 -2 29111.80 30602.60 117.71 o
-2 14 2 1517.29 1690.00 115.70 o
-12 14 -2 1712.56 1849.30 74.39 o
-13 15 2 17631.30 18643.30 97.99 o
-2 15 -2 17759.20 17132.90 112.59 o
-10 15 2 20416.50 22005.50 96.10 o
-5 15 -2 21243.40 19186.00 117.05 o
-7 15 2 19886.70 18914.60 94.00 o
-8 15 -2 19014.50 19664.80 116.92 o
-4 15 2 8310.27 7612.43 120.31 o
-11 15 -2 8469.45 8444.98 97.50 o
-1 15 2 569.24 476.97 130.08 o
-14 15 -2 552.81 617.37 82.59 o
-12 16 2 13865.50 14148.10 99.85 o
-4 16 -2 13990.60 12919.50 128.99 o
-9 16 2 6825.36 6552.49 93.25 o
-7 16 -2 6480.36 6157.55 111.88 o
-6 16 2 2609.21 2509.62 97.16 o
-10 16 -2 2609.75 2542.70 109.56 o
-3 16 2 2615.75 2017.55 134.37 o
-13 16 -2 2311.26 2779.86 99.21 o
-8 17 2 19578.50 20412.20 106.42 o
-9 17 -2 20309.10 18725.30 139.87 o
-3 6 3 8516.23 9255.46 87.75 o
-3 6 -3 8425.75 9410.95 87.74 o
-5 7 3 127268.00 130517.00 173.94 o
-2 7 -3 123438.00 130343.00 182.73 o
-2 7 3 114359.00 123027.00 192.73 o
-5 7 -3 116214.00 121908.00 183.69 o
-7 8 3 79631.70 85576.70 120.38 o
-1 8 -3 80974.70 78134.90 154.01 o
-4 8 3 63526.70 63962.90 132.46 o
-4 8 -3 61970.90 64127.70 132.25 o
-1 8 3 65316.70 65036.90 120.98 o
-7 8 -3 65137.90 69741.00 129.75 o
-6 9 3 1564.82 2098.23 70.29 o
-3 9 -3 1978.98 1505.53 78.59 o
-3 9 3 5374.62 4881.85 82.99 o
-6 9 -3 5071.19 5678.98 74.67 o
-8 10 3 36096.70 33900.50 89.27 o
-2 10 -3 33031.40 34252.10 114.50 o
-5 10 3 41051.10 41924.90 111.18 o
-5 10 -3 41071.10 40875.80 109.05 o
-2 10 3 36932.60 38336.70 112.73 o
-8 10 -3 41182.90 39245.80 96.04 o
-10 11 3 5857.09 6301.37 70.48 o
-1 11 -3 6016.97 5684.32 85.00 o
-7 11 3 10089.10 12077.10 74.90 o
-4 11 -3 11868.10 9581.25 87.50 o
-4 11 3 18012.30 16247.90 96.29 o
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