#------------------------------------------------------------------------------
#$Date: 2021-05-18 17:36:50 +0100 (Tue, 18 May 2021) $
#$Revision: 265307 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/01/3000105.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_3000105
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                   12.5761(3)
_cell_length_b                   12.5761(3)
_cell_length_c                   12.6453(9)
_cell_measurement_temperature    98
_cell_volume                     1732.02(14)
_diffrn_ambient_temperature      98
_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  0.0901
_diffrn_reflns_av_unetI/netI     0.0035
_diffrn_reflns_limit_h_max       17
_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            5068
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    10.178
_exptl_crystal_density_diffrn    3.8476
_exptl_crystal_F_000             1764
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.27
_refine_ls_abs_structure_details
'  504 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       3700(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    4.00
_refine_ls_goodness_of_fit_ref   4.00
_refine_ls_number_constraints    1
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0147
_refine_ls_shift/su_mean         0.0049
_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          0.0449
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                1017
_reflns_number_total             1021
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b-BaB2O4_98K.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               3000105
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 0.0216(7) -0.1017(7) 0.2434(7) Uani 0.008(3) 18 1 d . . .
B2 B 0.0423(8) -0.0876(8) 0.5043(7) Uani 0.009(3) 18 1 d . . .
Ba1 Ba 0.36142(3) 0.35836(3) 0.37990(2) Uani 0.00635(19) 18 1 d . . .
O1 O -0.0410(5) 0.0834(5) 0.5013(4) Uani 0.0104(19) 18 1 d . . .
O2 O 0.1642(5) 0.2499(5) 0.5091(5) Uani 0.0099(19) 18 1 d . . .
O3 O 0.1186(5) 0.0211(5) 0.2444(5) Uani 0.011(2) 18 1 d . . .
O4 O 0.0451(5) 0.2382(5) 0.7349(5) Uani 0.0095(19) 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 0.003(4) 0.008(3) 0.012(4) 0.002(3) 0.003(3) 0.001(3)
B2 B 0.003(3) 0.007(3) 0.013(3) -0.001(3) -0.001(3) -0.003(3)
Ba1 Ba 0.0045(2) 0.0045(3) 0.0102(2) 0.00235(15) -0.00008(19) 0.0001(2)
O1 O 0.007(2) 0.004(2) 0.018(3) 0.0019(19) 0.001(2) 0.000(2)
O2 O 0.011(2) 0.006(2) 0.013(2) 0.0043(19) 0.003(2) 0.0022(19)
O3 O 0.005(2) 0.005(3) 0.024(3) 0.003(2) 0.000(2) -0.001(2)
O4 O 0.010(2) 0.004(2) 0.015(2) 0.004(2) 0.0026(19) 0.0012(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_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 O1 . 2_555 2.393(12)
O1 O1 . 3_555 2.393(13)
O1 O2 . . 2.377(7)
O1 O2 . 2_555 2.418(7)
O3 O3 . 2_555 2.388(12)
O3 O3 . 3_555 2.388(9)
O3 O4 . 5_554 2.406(8)
O3 O4 . 6_554 2.374(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 68191.90 84497.60 266.73 o
-1 5 0 150045.00 155265.00 396.27 o
-4 5 0 156455.00 192068.00 517.99 o
0 6 0 156589.00 144249.00 333.89 o
-6 6 0 154783.00 186706.00 274.59 o
-2 7 0 70264.30 72575.20 150.09 o
-5 7 0 72879.60 76505.30 125.46 o
-4 8 0 80409.80 83188.90 136.42 o
-1 8 0 24197.80 20671.10 117.49 o
-7 8 0 22682.10 25644.10 80.81 o
-3 9 0 140268.00 136838.00 179.95 o
-6 9 0 139640.00 152467.00 156.64 o
0 9 0 65950.70 54886.30 204.55 o
-9 9 0 63842.50 68394.80 150.46 o
-5 10 0 175.83 544.93 78.94 o
-2 10 0 458.49 382.05 96.79 o
-8 10 0 287.23 957.52 63.67 o
-4 11 0 21570.30 19568.20 103.60 o
-7 11 0 20885.50 21690.70 93.19 o
-1 11 0 8261.39 7197.42 102.45 o
-10 11 0 7945.00 8524.80 71.70 o
-6 12 0 8255.18 8581.26 84.53 o
-3 12 0 4206.60 4665.43 102.14 o
-9 12 0 4829.84 4682.82 79.20 o
0 12 0 1242.86 1187.38 173.26 o
-12 12 0 1307.82 1791.33 112.12 o
-5 13 0 5634.27 5683.87 97.12 o
-8 13 0 5617.37 6039.04 84.34 o
-2 13 0 2289.35 2238.63 117.29 o
-11 13 0 2519.51 2448.07 81.60 o
-7 14 0 24329.60 23891.20 100.83 o
-4 14 0 15035.00 11455.70 110.50 o
-10 14 0 15327.90 15510.90 92.53 o
-1 14 0 2229.70 2567.14 124.92 o
-13 14 0 2684.49 2618.82 91.80 o
-6 15 0 2564.30 2358.64 96.90 o
-9 15 0 2433.75 2927.04 91.79 o
-3 15 0 6720.19 6369.17 112.46 o
-12 15 0 6890.32 6827.34 99.69 o
-8 16 0 22710.80 22391.70 131.53 o
-5 16 0 30799.70 28324.10 139.87 o
-11 16 0 31621.60 31418.10 116.61 o
-7 17 0 17963.20 16229.80 138.85 o
-10 17 0 17547.30 17475.50 125.96 o
-2 3 1 19523.40 19640.20 143.00 o
-1 3 -1 18972.70 19929.40 129.31 o
-1 4 1 60087.40 68561.60 170.85 o
-3 4 -1 62993.20 67799.90 168.94 o
-3 5 1 16410.10 14505.60 107.60 o
-2 5 -1 14275.40 16940.40 91.50 o
-5 6 1 83204.40 97266.20 134.22 o
-1 6 -1 85863.80 79611.30 186.27 o
-2 6 1 186584.00 161375.00 528.60 o
-4 7 1 44349.90 41831.10 126.70 o
-3 7 -1 41746.40 44924.20 104.79 o
-1 7 1 112908.00 115554.00 176.80 o
-6 7 -1 116609.00 127217.00 154.23 o
-6 8 1 13177.20 14061.50 72.32 o
-2 8 -1 13256.00 11970.30 105.91 o
-3 8 1 7104.97 7414.80 87.26 o
-5 8 -1 7512.20 6940.61 74.46 o
-8 9 1 19979.20 23078.00 80.37 o
-1 9 -1 21829.70 18514.90 114.26 o
-5 9 1 106324.00 109453.00 166.33 o
-4 9 -1 108264.00 106862.00 149.68 o
-2 9 1 195220.00 190467.00 211.53 o
-7 9 -1 189926.00 223063.00 195.58 o
-7 10 1 30908.00 28556.10 91.52 o
-3 10 -1 27518.70 28904.00 109.50 o
-4 10 1 130589.00 133829.00 176.24 o
-6 10 -1 134959.00 140177.00 148.33 o
-1 10 1 159534.00 144416.00 206.88 o
-9 10 -1 161182.00 180127.00 149.59 o
-9 11 1 22952.00 22213.80 85.48 o
-2 11 -1 22328.20 19694.70 121.68 o
-6 11 1 6598.23 5390.49 84.47 o
-5 11 -1 5888.56 6070.43 79.30 o
-3 11 1 3077.22 3381.55 91.88 o
-8 11 -1 3389.84 3122.00 71.48 o
-11 12 1 6453.88 7108.23 84.38 o
-1 12 -1 6845.09 6122.84 115.09 o
-8 12 1 32715.20 36376.00 93.83 o
-4 12 -1 33636.80 31872.20 114.75 o
-5 12 1 105768.00 100190.00 153.61 o
-7 12 -1 102554.00 110469.00 145.07 o
-2 12 1 144116.00 126601.00 201.34 o
-10 12 -1 142914.00 156969.00 142.51 o
-10 13 1 15039.00 16389.60 89.98 o
-3 13 -1 15650.10 11856.60 108.02 o
-7 13 1 80000.20 79638.90 131.51 o
-6 13 -1 78902.30 76716.00 144.83 o
-4 13 1 130435.00 114319.00 196.32 o
-9 13 -1 133231.00 138319.00 160.64 o
-1 13 1 136520.00 118396.00 201.34 o
-12 13 -1 135242.00 145906.00 146.07 o
-12 14 1 2628.54 2784.56 89.25 o
-2 14 -1 2807.09 2279.91 107.11 o
-9 14 1 2985.08 3002.24 81.62 o
-5 14 -1 3032.21 2703.88 107.14 o
-6 14 1 3472.69 3398.71 94.41 o
-8 14 -1 3557.66 3544.34 96.97 o
-3 14 1 919.08 914.52 112.09 o
-11 14 -1 858.25 1156.48 86.61 o
-14 15 1 5248.56 5543.52 112.35 o
-1 15 -1 5012.07 5103.66 130.21 o
-11 15 1 5450.25 5455.54 91.95 o
-4 15 -1 5394.68 5322.55 112.38 o
-8 15 1 44443.40 44129.20 112.38 o
-7 15 -1 43690.20 42249.90 138.46 o
-5 15 1 79454.00 74115.60 157.22 o
-10 15 -1 82058.20 82330.00 133.43 o
-2 15 1 110805.00 98010.10 205.50 o
-13 15 -1 112766.00 113733.00 151.58 o
-13 16 1 14426.00 15274.80 112.92 o
-3 16 -1 14607.50 13862.10 133.46 o
-10 16 1 15463.80 16108.90 105.30 o
-6 16 -1 15744.00 12278.80 125.87 o
-7 16 1 61893.40 59136.30 142.32 o
-9 16 -1 62116.60 59117.20 155.52 o
-4 16 1 78874.60 69019.40 172.73 o
-12 16 -1 76602.10 81491.40 143.33 o
-9 17 1 4193.96 3404.24 107.18 o
-8 17 -1 3493.76 3821.27 130.10 o
0 1 2 13147.30 12928.30 193.68 o
-1 1 -2 13186.80 14197.60 204.48 o
-2 2 2 25541.70 28060.70 220.52 o
0 2 -2 26252.70 29294.70 226.51 o
-1 3 2 1927.37 2413.26 104.92 o
-2 3 -2 1841.31 2612.27 122.81 o
-3 4 2 35682.60 37772.70 136.87 o
-1 4 -2 35322.00 37168.70 136.77 o
0 4 2 64269.60 67348.80 231.78 o
-4 4 -2 61587.20 71816.60 253.50 o
0 5 -2 198725.00 176847.00 501.53 o
-2 5 2 67236.30 67032.70 173.93 o
-3 5 -2 64767.60 74759.50 161.88 o
-4 6 2 19612.50 21552.40 99.55 o
-2 6 -2 20699.60 19568.30 99.70 o
-1 6 2 3934.46 4805.19 81.92 o
-5 6 -2 4443.11 4631.83 81.98 o
-6 7 2 47862.80 50103.70 104.95 o
-1 7 -2 46888.80 45135.00 145.15 o
-3 7 2 45197.40 46220.00 132.00 o
-4 7 -2 46705.70 47354.80 110.65 o
0 7 2 60486.30 60519.50 173.90 o
-7 7 -2 60263.40 65884.20 182.01 o
-8 8 2 245088.00 292835.00 302.14 o
0 8 -2 249179.00 216300.00 492.55 o
-5 8 2 138811.00 150532.00 182.24 o
-3 8 -2 137399.00 140836.00 176.12 o
-2 8 2 60492.00 58628.20 132.88 o
-6 8 -2 60469.20 64747.40 113.90 o
-7 9 2 56096.10 59484.10 107.21 o
-2 9 -2 55634.80 53134.00 133.96 o
-4 9 2 11017.40 11620.40 100.38 o
-5 9 -2 11503.70 11260.30 79.82 o
-1 9 2 6363.33 5963.50 89.62 o
-8 9 -2 6810.76 6370.61 76.85 o
-9 10 2 68522.80 68790.10 110.09 o
-1 10 -2 65141.00 61468.90 152.66 o
-6 10 2 45067.60 49448.20 113.81 o
-4 10 -2 47686.20 43573.10 127.33 o
-3 10 2 40482.20 39557.60 121.20 o
-7 10 -2 40838.30 42526.40 100.15 o
0 10 2 13763.30 11023.70 151.79 o
-10 10 -2 12147.00 15023.90 110.49 o
-11 11 2 226604.00 258642.00 276.29 o
0 11 -2 227200.00 205821.00 355.78 o
-8 11 2 192280.00 212905.00 181.14 o
-3 11 -2 192355.00 185996.00 210.38 o
-5 11 2 95907.80 91082.30 153.47 o
-6 11 -2 90841.30 98132.60 141.98 o
-2 11 2 29739.40 28915.40 114.52 o
-9 11 -2 31214.30 31262.80 93.80 o
-10 12 2 62265.70 63571.00 111.46 o
-2 12 -2 60458.10 59181.10 135.18 o
-7 12 2 20079.70 22067.90 87.83 o
-5 12 -2 21336.50 19722.10 106.00 o
-4 12 2 11274.50 11477.80 100.10 o
-8 12 -2 12273.20 11791.50 82.19 o
-1 12 2 1027.66 1159.21 112.10 o
-11 12 -2 1133.80 1510.90 76.44 o
-12 13 2 42464.20 45528.80 112.32 o
-1 13 -2 43466.50 39071.40 141.14 o
-9 13 2 45232.20 47784.40 107.49 o
-4 13 -2 46376.20 42267.60 128.56 o
-6 13 2 24937.70 24085.80 95.78 o
-7 13 -2 24517.30 24933.20 116.46 o
-3 13 2 2811.04 2491.95 114.78 o
-10 13 -2 2881.63 2782.85 79.07 o
0 13 2 7512.64 6738.71 184.13 o
-13 13 -2 7718.53 7987.69 120.21 o
-14 14 2 118944.00 119989.00 219.96 o
0 14 -2 115636.00 111745.00 254.83 o
-11 14 2 158800.00 172468.00 164.43 o
-3 14 -2 160846.00 147827.00 203.66 o
-8 14 2 109051.00 113237.00 144.11 o
-6 14 -2 109968.00 108182.00 171.39 o
-5 14 2 42381.80 37805.70 128.04 o
-9 14 -2 40999.30 43421.50 130.54 o
-2 14 2 1568.84 1839.91 129.97 o
-12 14 -2 1834.72 2079.78 81.56 o
-13 15 2 27897.30 28453.90 116.37 o
-2 15 -2 28067.40 26041.00 126.73 o
-10 15 2 31268.50 33557.50 111.49 o
-5 15 -2 32689.80 29762.70 134.93 o
-7 15 2 31089.50 29285.90 108.91 o
-8 15 -2 29683.40 30865.70 132.14 o
-4 15 2 13717.10 12592.80 136.01 o
-11 15 -2 14024.70 14081.10 110.37 o
-1 15 2 1327.67 993.67 150.32 o
-14 15 -2 1314.84 1470.11 96.82 o
-12 16 2 22507.40 23263.20 113.43 o
-4 16 -2 22774.70 20757.90 139.23 o
-9 16 2 10059.90 9586.80 102.42 o
-7 16 -2 9540.26 9279.36 127.99 o
-6 16 2 3199.49 3060.73 112.23 o
-10 16 -2 3205.56 3277.54 122.43 o
-3 16 2 5025.22 3954.69 148.08 o
-13 16 -2 4442.51 5045.78 114.85 o
-8 17 2 30752.60 31245.90 126.87 o
-9 17 -2 31944.20 29395.50 158.04 o
-1 5 -3 319330.00 269606.00 637.65 o
-3 6 3 10146.60 10895.20 103.30 o
-3 6 -3 10041.20 11014.90 100.70 o
-5 7 3 137922.00 143925.00 180.95 o
-2 7 -3 133580.00 147217.00 194.90 o
-2 7 3 122930.00 123030.00 201.52 o
-5 7 -3 124976.00 131310.00 190.24 o
-7 8 3 87334.30 96758.60 132.79 o
-1 8 -3 88927.30 86551.40 166.23 o
-4 8 3 66978.40 67922.90 139.24 o
-4 8 -3 65202.20 67634.90 136.27 o
-1 8 3 69905.90 68421.70 127.96 o
-7 8 -3 69613.70 75621.20 136.09 o
-6 9 3 2144.98 3099.63 76.53 o
-3 9 -3 2691.09 2138.95 81.68 o
-3 9 3 7242.42 6698.09 94.84 o
-6 9 -3 6826.77 7487.25 87.12 o
-8 10 3 41087.30 39272.40 94.72 o
-2 10 -3 37325.10 39974.60 123.30 o
-5 10 3 45929.20 47746.40 119.11 o
-5 10 -3 45952.50 47265.60 119.11 o
-2 10 3 42612.50 44393.20 126.45 o
-8 10 -3 47866.70 45449.30 103.16 o
-10 11 3 6238.59 6536.33 79.27 o
-1 11 -3 6409.39 5989.80 94.63 o
-7 11 3 11261.80 13292.90 82.18 o
-4 11 -3 13243.40 10625.20 102.88 o
-4 11 3 18987.80 17957.10 100.75 o
-7 11 -3 17631.90 19796.70 95.49 o
-1 11 3 10871.60 8725.63 110.32 o
-10 11 -3 10073.40 11138.70 82.05 o
-9 12 3 4933.20 6235.95 79.19 o
-3 12 -3 6039.10 4596.79 99.71 o
-6 12 3 15614.00 16078.00 97.83 o
-6 12 -3 15469.70 16274.60 97.82 o
-3 12 3 6551.28 5381.02 102.30 o
-9 12 -3 5737.97 6801.74 86.91 o
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