#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000102.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_3000102
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                   12.5820(15)
_cell_length_b                   12.5820(15)
_cell_length_c                   12.7519(19)
_cell_measurement_temperature    223
_cell_volume                     1748.3(4)
_diffrn_ambient_temperature      223
_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  0.0793
_diffrn_reflns_av_unetI/netI     0.0043
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5084
_diffrn_reflns_theta_full        29.2
_diffrn_reflns_theta_max         29.2
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    10.083
_exptl_crystal_density_diffrn    3.8119
_exptl_crystal_F_000             1764
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details
'  516 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3400(200)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.55
_refine_ls_goodness_of_fit_ref   2.54
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0215
_refine_ls_shift/su_mean         0.0053
_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          0.0294
_refine_ls_wR_factor_ref         0.0295
_reflns_number_gt                1032
_reflns_number_total             1040
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_223K.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               3000102
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 0.0211(5) -0.1016(5) 0.2426(5) Uani 0.0117(19) 18 1 d . . .
B2 B 0.0429(5) -0.0872(6) 0.5034(5) Uani 0.0136(19) 18 1 d . . .
Ba1 Ba 0.36104(2) 0.35797(2) 0.379931(14) Uani 0.01105(13) 18 1 d . . .
O1 O -0.0415(4) 0.0826(4) 0.5009(3) Uani 0.0170(14) 18 1 d . . .
O2 O 0.1638(4) 0.2496(4) 0.5088(3) Uani 0.0170(14) 18 1 d . . .
O3 O 0.1185(3) 0.0211(4) 0.2441(3) Uani 0.0170(14) 18 1 d . . .
O4 O 0.0455(3) 0.2380(3) 0.7348(3) Uani 0.0152(13) 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 0.010(3) 0.009(2) 0.016(2) 0.005(2) -0.0009(19) 0.0000(19)
B2 B 0.007(2) 0.011(2) 0.021(3) 0.0030(19) -0.001(2) -0.002(2)
Ba1 Ba 0.00800(16) 0.00829(18) 0.01698(16) 0.00417(10) -0.00034(14) 0.00009(15)
O1 O 0.0087(17) 0.0099(17) 0.032(2) 0.0047(14) 0.0000(15) 0.0000(15)
O2 O 0.0140(17) 0.0111(17) 0.0258(19) 0.0063(14) 0.0062(15) 0.0030(14)
O3 O 0.0068(16) 0.0073(18) 0.037(2) 0.0034(14) 0.0009(15) 0.0007(15)
O4 O 0.0145(16) 0.0099(17) 0.0205(17) 0.0056(14) 0.0024(13) -0.0008(14)
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_555 124.8(7)
B1 O3 B1 . . 2_555 123.6(5)
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 1.419(8)
O1 B2 . 3_555 1.405(7)
O2 B2 . 2_555 1.321(8)
O3 B1 . . 1.413(6)
O3 B1 . 2_555 1.397(11)
O4 B1 . 6_555 1.328(10)
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 67418.70 79886.00 269.59 o
-2 4 0 180613.00 231452.00 726.71 o
-1 5 0 148354.00 186566.00 304.18 o
-4 5 0 154639.00 115864.00 541.02 o
0 6 0 154168.00 172912.00 240.37 o
-6 6 0 152044.00 139709.00 337.35 o
-2 7 0 69487.50 74527.80 127.17 o
-5 7 0 72081.70 70560.30 151.59 o
-4 8 0 76855.50 76687.60 153.39 o
-1 8 0 23247.30 24940.80 86.12 o
-7 8 0 21917.80 19964.00 126.75 o
-3 9 0 134945.00 142338.00 156.75 o
-6 9 0 134278.00 127799.00 184.01 o
0 9 0 63060.60 66387.30 153.58 o
-9 9 0 61043.10 53982.20 218.40 o
-5 10 0 301.48 585.42 79.83 o
-2 10 0 260.73 496.69 68.74 o
-8 10 0 124.36 323.70 106.42 o
-4 11 0 18652.50 18812.80 96.63 o
-7 11 0 18043.00 16369.80 121.29 o
-1 11 0 7748.90 8173.56 77.99 o
-10 11 0 7493.02 6681.67 115.85 o
-6 12 0 9059.73 9017.77 93.68 o
-3 12 0 4727.96 5390.27 82.28 o
-9 12 0 5386.41 5009.92 115.68 o
0 12 0 1165.25 1246.77 108.70 o
-12 12 0 1229.46 1202.44 166.39 o
-5 13 0 3904.64 4240.08 91.11 o
-8 13 0 3929.09 4062.36 104.45 o
-2 13 0 1463.65 1761.74 82.10 o
-11 13 0 1679.63 1659.88 115.39 o
-7 14 0 20243.40 19701.20 118.87 o
-4 14 0 13050.20 13066.60 96.03 o
-10 14 0 13210.70 11993.50 118.37 o
-1 14 0 1995.89 2339.12 93.21 o
-13 14 0 2359.93 2059.89 133.18 o
-6 15 0 1509.63 1870.41 93.19 o
-9 15 0 1409.39 1484.27 110.93 o
-3 15 0 4835.95 5031.86 93.35 o
-12 15 0 4913.23 4487.52 117.80 o
-8 16 0 16375.00 15820.70 131.91 o
-5 16 0 21948.10 22526.60 116.58 o
-11 16 0 22534.70 20014.80 143.52 o
-7 17 0 13385.60 13650.00 129.45 o
-10 17 0 13083.00 12007.70 145.05 o
-2 3 1 18733.10 18484.70 149.28 o
-1 3 -1 18199.70 18507.50 144.41 o
-1 4 1 57363.40 63411.90 168.70 o
-3 4 -1 60135.80 62710.10 189.52 o
-3 5 1 16098.70 16263.80 104.78 o
-2 5 -1 14034.00 13992.40 106.69 o
-5 6 1 79165.90 74873.40 186.19 o
-1 6 -1 81730.20 89967.60 132.70 o
-2 6 1 176138.00 194979.00 304.34 o
-4 6 -1 172784.00 174622.00 369.33 o
-4 7 1 41321.80 41880.10 107.06 o
-3 7 -1 38864.70 38403.70 127.64 o
-1 7 1 103454.00 113130.00 148.33 o
-6 7 -1 106833.00 103429.00 176.11 o
-6 8 1 12726.60 11171.90 114.50 o
-2 8 -1 12784.90 13402.20 76.34 o
-3 8 1 6760.30 7007.58 78.13 o
-5 8 -1 7141.45 7043.82 96.03 o
-8 9 1 19000.40 17623.30 123.85 o
-1 9 -1 20666.90 21952.00 81.18 o
-5 9 1 96897.80 96401.40 144.83 o
-4 9 -1 98666.40 98798.00 161.97 o
-2 9 1 176770.00 196585.00 189.27 o
-7 9 -1 172110.00 163469.00 201.35 o
-7 10 1 27551.20 25148.70 124.60 o
-3 10 -1 24561.30 25404.50 90.41 o
-4 10 1 116493.00 120312.00 145.57 o
-6 10 -1 120449.00 117411.00 175.20 o
-1 10 1 140583.00 153126.00 146.72 o
-9 10 -1 142005.00 126332.00 205.60 o
-9 11 1 21009.50 18288.60 123.69 o
-2 11 -1 20378.20 20436.60 89.92 o
-6 11 1 5833.43 5298.95 93.51 o
-5 11 -1 5189.98 4889.21 84.57 o
-3 11 1 2705.92 2929.77 77.74 o
-8 11 -1 2995.88 2683.76 108.86 o
-11 12 1 6172.70 5705.43 120.16 o
-1 12 -1 6540.82 6968.67 84.58 o
-8 12 1 29645.50 28939.20 117.53 o
-4 12 -1 30521.80 32433.60 99.50 o
-5 12 1 93481.70 96434.00 146.00 o
-7 12 -1 90648.10 87248.80 155.14 o
-2 12 1 123489.00 130718.00 138.45 o
-10 12 -1 122373.00 108175.00 197.99 o
-10 13 1 12807.40 11943.80 111.69 o
-3 13 -1 13261.60 14047.20 91.61 o
-7 13 1 67431.30 64295.40 150.08 o
-6 13 -1 66488.20 67275.90 131.54 o
-4 13 1 109201.00 114521.00 158.27 o
-9 13 -1 111573.00 94624.10 189.23 o
-1 13 1 112493.00 117640.00 138.97 o
-12 13 -1 111449.00 96499.50 197.76 o
-12 14 1 1923.48 1704.38 115.40 o
-2 14 -1 2066.20 2117.32 93.22 o
-9 14 1 2302.96 2080.00 108.77 o
-5 14 -1 2363.35 2206.61 86.58 o
-6 14 1 2860.41 2780.18 108.81 o
-8 14 -1 2928.52 2744.75 99.93 o
-3 14 1 779.33 891.59 90.93 o
-11 14 -1 731.24 1126.66 130.85 o
-14 15 1 3562.21 3597.93 137.70 o
-1 15 -1 3390.17 3675.34 117.70 o
-11 15 1 5117.92 5132.81 117.82 o
-4 15 -1 5027.22 5179.25 97.81 o
-8 15 1 37339.30 35587.90 137.97 o
-7 15 -1 36705.90 36686.10 115.32 o
-5 15 1 64751.60 65814.40 137.62 o
-10 15 -1 66843.00 61412.30 163.02 o
-2 15 1 86585.20 89595.20 148.15 o
-13 15 -1 88206.70 75406.30 206.19 o
-13 16 1 11311.50 10503.40 140.46 o
-3 16 -1 11487.90 11866.70 113.72 o
-10 16 1 12684.10 11396.10 133.89 o
-6 16 -1 12941.40 13060.30 107.12 o
-7 16 1 49248.30 48027.60 156.86 o
-9 16 -1 49367.30 47746.30 143.23 o
-4 16 1 62769.10 63681.70 150.96 o
-12 16 -1 60972.40 54907.80 169.11 o
-9 17 1 3232.52 2928.90 137.67 o
-8 17 -1 2703.25 2728.33 122.10 o
-6 17 1 4155.06 4145.41 226.60 o
-11 17 -1 4629.86 4266.39 264.43 o
0 1 2 12696.70 13281.00 204.82 o
-1 1 -2 12731.20 12395.80 202.52 o
-2 2 2 24474.70 26454.40 221.05 o
0 2 -2 25158.40 26966.30 223.85 o
-1 3 2 1903.20 2443.27 122.50 o
-2 3 -2 1818.73 2367.06 97.98 o
-3 4 2 34160.10 35174.10 141.72 o
-1 4 -2 33825.30 35185.90 139.27 o
0 4 2 61499.40 69457.90 238.21 o
-4 4 -2 58938.80 64665.10 227.46 o
-5 5 2 181511.00 159130.00 488.70 o
0 5 -2 186429.00 168925.00 502.69 o
-2 5 2 63851.20 66684.80 181.02 o
-3 5 -2 61506.30 61144.60 175.52 o
-4 6 2 18200.90 18100.50 102.20 o
-2 6 -2 19213.40 20037.00 102.33 o
-1 6 2 3733.87 4223.33 86.87 o
-5 6 -2 4216.74 4765.30 84.70 o
-6 7 2 44035.10 41298.20 148.64 o
-1 7 -2 43075.20 45577.40 106.73 o
-3 7 2 42423.30 43950.90 111.69 o
-4 7 -2 43830.90 43222.90 132.84 o
0 7 2 56916.70 60763.40 180.51 o
-7 7 -2 56681.70 56929.30 180.48 o
-8 8 2 221384.00 185589.00 484.34 o
0 8 -2 225194.00 244833.00 291.94 o
-5 8 2 126977.00 126915.00 172.61 o
-3 8 -2 125620.00 131143.00 174.89 o
-2 8 2 55357.90 58608.00 116.85 o
-6 8 -2 55369.20 53329.20 135.55 o
-7 9 2 49892.20 47692.20 134.06 o
-2 9 -2 49439.30 51902.90 106.29 o
-4 9 2 9600.95 9722.41 91.68 o
-5 9 -2 10083.40 10039.80 100.67 o
-1 9 2 5920.87 5820.86 75.74 o
-8 9 -2 6358.40 5789.51 100.28 o
-9 10 2 60087.20 54056.90 155.00 o
-1 10 -2 57015.60 60484.30 110.81 o
-6 10 2 40824.80 39571.30 130.49 o
-4 10 -2 43273.80 44286.10 116.97 o
-3 10 2 37478.50 39392.90 102.69 o
-7 10 -2 37808.50 36147.90 123.25 o
0 10 2 12948.00 14134.10 114.07 o
-10 10 -2 11413.70 10401.20 165.35 o
-11 11 2 190526.00 173061.00 342.14 o
0 11 -2 191389.00 209838.00 257.96 o
-8 11 2 167976.00 161764.00 203.11 o
-3 11 -2 168078.00 179448.00 170.92 o
-5 11 2 85310.10 87400.70 143.59 o
-6 11 -2 80674.10 77673.40 154.87 o
-2 11 2 26399.00 27755.50 97.04 o
-9 11 -2 27743.40 24868.90 133.27 o
-10 12 2 52878.90 49489.90 139.65 o
-2 12 -2 51270.80 53806.40 112.07 o
-7 12 2 17069.20 16801.10 109.86 o
-5 12 -2 18260.50 18968.10 89.75 o
-4 12 2 9343.39 10195.40 89.22 o
-8 12 -2 10201.30 9440.01 104.89 o
-1 12 2 902.23 1009.25 79.85 o
-11 12 -2 964.53 845.14 115.35 o
-12 13 2 35444.50 32263.50 137.90 o
-1 13 -2 36197.70 37656.90 113.08 o
-9 13 2 38031.40 35899.30 133.77 o
-4 13 -2 39046.60 40108.70 106.63 o
-6 13 2 22085.30 21981.50 119.09 o
-7 13 -2 21823.60 20839.10 103.34 o
-3 13 2 2852.47 2995.66 88.83 o
-10 13 -2 2889.05 2342.84 122.14 o
0 13 2 5785.32 5977.80 117.87 o
-13 13 -2 6041.93 5184.59 197.95 o
-14 14 2 93921.50 88554.50 248.59 o
0 14 -2 91245.10 93776.70 213.46 o
-11 14 2 129809.00 120972.00 194.60 o
-3 14 -2 131431.00 138409.00 161.51 o
-8 14 2 91661.20 87888.50 172.59 o
-6 14 -2 92253.40 93564.60 139.98 o
-5 14 2 35636.80 36413.70 133.43 o
-9 14 -2 34452.20 32498.00 135.61 o
-2 14 2 1598.49 1948.15 88.75 o
-12 14 -2 1815.54 1748.66 139.80 o
-13 15 2 22258.90 21188.90 136.77 o
-2 15 -2 22447.20 22736.00 116.61 o
-10 15 2 25082.00 23996.00 134.80 o
-5 15 -2 26185.60 27010.90 110.15 o
-7 15 2 24944.40 24294.90 137.06 o
-8 15 -2 23831.80 23216.20 107.78 o
-4 15 2 10545.10 10809.80 111.46 o
-11 15 -2 10782.20 9591.58 147.15 o
-1 15 2 788.66 1006.89 102.02 o
-14 15 -2 780.47 964.75 155.25 o
-12 16 2 17570.60 16558.10 147.62 o
-4 16 -2 17774.60 18387.30 118.56 o
-9 16 2 8190.95 7427.06 138.03 o
-7 16 -2 7718.21 7616.67 111.29 o
-6 16 2 2875.69 3041.71 130.99 o
-10 16 -2 2868.16 2824.12 119.89 o
-3 16 2 3640.16 3651.31 117.71 o
-13 16 -2 3205.85 2689.04 164.32 o
-8 17 2 24407.60 23683.80 163.82 o
-9 17 -2 25477.30 25474.50 145.94 o
-3 6 3 9199.61 10224.00 107.67 o
-3 6 -3 9101.89 10003.00 107.65 o
-5 7 3 132966.00 140266.00 195.40 o
-2 7 -3 128872.00 133993.00 179.47 o
-2 7 3 118731.00 124654.00 187.74 o
-5 7 -3 120683.00 124950.00 200.64 o
-7 8 3 83607.40 81779.30 169.27 o
-1 8 -3 85087.10 88702.80 131.29 o
-4 8 3 65311.10 66825.20 143.91 o
-4 8 -3 63647.40 64734.40 143.69 o
-1 8 3 67875.10 72638.30 141.15 o
-7 8 -3 67646.60 67390.70 136.42 o
-6 9 3 1786.05 1909.49 86.59 o
-3 9 -3 2263.65 2392.28 86.63 o
-3 9 3 6180.30 6452.03 91.38 o
-6 9 -3 5834.53 5625.76 102.49 o
-8 10 3 38612.20 36701.00 127.69 o
-2 10 -3 35207.80 36804.50 100.09 o
-5 10 3 43824.10 44428.90 121.53 o
-5 10 -3 43835.10 44502.60 121.54 o
-2 10 3 39627.60 41606.50 111.82 o
-8 10 -3 44332.80 41909.60 132.80 o
-10 11 3 6176.02 6312.26 100.16 o
-1 11 -3 6342.03 6526.63 86.81 o
-7 11 3 10683.40 10252.20 109.45 o
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