#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001508.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_4001508
loop_
_publ_author_name
'Muktha, B.'
'Simon, A.'
'Darriet, J.'
'Guru Row, T. N.'
_publ_section_title
;
 Crystal Chemistry of a New Solid Solution in the
 BaO−Bi2O3−Nb2O5System:  Ba5x/2Bi(1-x)5/3Nb5O15
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1240
_journal_paper_doi               10.1021/cm052422j
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Ba1.938 Bi0.375 Nb5 O15'
_chemical_formula_weight         1049
_chemical_name_systematic        ' ?'
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4938(14)
_cell_length_b                   12.4938(14)
_cell_length_c                   3.9519(2)
_cell_volume                     616.87(10)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            35410
_diffrn_reflns_theta_full        39.96
_diffrn_reflns_theta_max         39.96
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    15.972
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.6460(9)
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             929
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.00
_refine_diff_density_min         -2.83
_refine_ls_extinction_coef       0.386879
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.93
_refine_ls_goodness_of_fit_ref   1.93
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1552
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0009I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1552
_reflns_number_total             1874
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cm052422jsi20051103_100230.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     'P 4;-2ab'
_cod_database_code               4001508
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 1/2-x,1/2+y,z
4 -x,-y,z
5 1/2-y,1/2-x,z
6 y,-x,z
7 1/2+x,1/2-y,z
8 1/2+y,1/2+x,z
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_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Nb1 Nb 0 0.5 0.0304(8) Uani 0.01861(14) 2 1 d
Nb2 Nb 0.07275(2) 0.21109(3) 0.0281(6) Uani 0.01730(9) 8 1 d
Bi1 Bi 0.03091(14) 0.0011(15) 0.5111 Uani 0.0266(5) 8 0.0938 d
Ba1 Ba 0 0 0.6396(16) Uani 0.0266(5) 2 0.1324 d
Ba Ba 0.172701(18) 0.672701(18) 0.5272(7) Uani 0.02197(8) 4 0.9025 d
O3 O 0 0.5 0.519(3) Uani 0.0410(16) 2 1 d
O5 O 0.0763(4) 0.2054(3) 0.519(2) Uani 0.0469(15) 8 1 d
O1 O 0.2157(2) 0.2843(2) 0.048(3) Uani 0.0148(9) 4 1 d
O2 O -0.15616(19) 0.4937(2) 0.021(2) Uani 0.0266(9) 8 1 d
O4 O 0.1412(3) 0.0709(3) 0.0679(19) Uani 0.0282(12) 8 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba -0.324 2.282 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Bi -4.108 10.257 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Nb -2.073 0.622 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Bi1 O5 61.84 . 1_556 yes
Bi1 Bi1 O4 99.95 2_555 . yes
Bi1 Bi1 O4 126.03 3_555 . yes
Bi1 Bi1 O4 131.23 4_555 . yes
O4 Bi1 O4 68.77 . 4_555 yes
O4 Bi1 O5 68.31 . 4_556 yes
Bi1 Bi1 O5 59.52 2_555 1_556 yes
Bi1 Bi1 O5 104.52 3_555 1_556 yes
Bi1 Bi1 O5 149.51 4_555 1_556 yes
O4 Bi1 O5 130.34 4_555 1_556 yes
O5 Bi1 O5 101.38 1_556 4_556 yes
Bi1 Bi1 Bi1 45.00 2_555 3_555 yes
Bi1 Bi1 Bi1 90.00 2_555 4_555 yes
Bi1 Bi1 O4 128.30 2_555 4_555 yes
Bi1 Bi1 O5 160.89 2_555 4_556 yes
Bi1 Bi1 Bi1 45.00 3_555 4_555 yes
Bi1 Bi1 O4 99.88 3_555 4_555 yes
Bi1 Bi1 O5 154.08 3_555 4_556 yes
Bi1 Bi1 O4 67.84 4_555 4_555 yes
Bi1 Bi1 O5 109.09 4_555 4_556 yes
O4 Bi1 O5 63.03 4_555 4_556 yes
O2 Nb1 O3 88.93 . . yes
O2 Nb1 O3 91.07 . 1_556 yes
O2 Nb1 O2 177.87 . 3_565 yes
O2 Nb1 O2 94.57 . 6_555 yes
O2 Nb1 O2 85.39 . 8_455 yes
O3 Nb1 O3 180.00 . 1_556 yes
O2 Nb1 O3 88.93 3_565 . yes
O2 Nb1 O3 88.93 6_555 . yes
O2 Nb1 O3 88.93 8_455 . yes
O2 Nb1 O3 91.07 3_565 1_556 yes
O2 Nb1 O3 91.07 6_555 1_556 yes
O2 Nb1 O3 91.07 8_455 1_556 yes
O2 Nb1 O2 85.39 3_565 6_555 yes
O2 Nb1 O2 94.57 3_565 8_455 yes
O2 Nb1 O2 177.87 6_555 8_455 yes
O1 Nb2 O2 93.66 . . yes
O1 Nb2 O4 90.93 . . yes
O1 Nb2 O5 92.03 . . yes
O1 Nb2 O5 87.57 . 1_556 yes
O1 Nb2 O4 173.16 . 2_555 yes
O2 Nb2 O4 173.92 . . yes
O2 Nb2 O5 91.57 . . yes
O2 Nb2 O5 93.27 . 1_556 yes
O2 Nb2 O4 85.27 . 2_555 yes
O4 Nb2 O5 92.25 . . yes
O4 Nb2 O5 82.93 . 1_556 yes
O4 Nb2 O4 89.71 . 2_555 yes
O5 Nb2 O5 175.16 . 1_556 yes
O4 Nb2 O5 94.75 2_555 . yes
O4 Nb2 O5 85.74 2_555 1_556 yes
Nb2 O1 Nb2 144.00 . 6_555 yes
Nb1 O2 Nb2 146.89 . . yes
Nb1 O3 Nb1 180.00 . 1_554 yes
Bi1 O4 Nb2 97.67 . . yes
Bi1 O4 Bi1 12.21 . 2_555 yes
Bi1 O4 Nb2 88.98 . 4_555 yes
Bi1 O4 Nb2 85.73 2_555 . yes
Nb2 O4 Nb2 170.87 . 4_555 yes
Bi1 O4 Nb2 100.55 2_555 4_555 yes
Bi1 O5 Nb2 92.36 1_554 . yes
Nb2 O5 Nb2 175.16 . 1_554 yes
Bi1 O5 Nb2 92.07 2_554 . yes
Bi1 O5 Nb2 91.10 1_554 1_554 yes
Bi1 O5 Bi1 11.39 1_554 2_554 yes
Bi1 O5 Nb2 90.66 2_554 1_554 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nb1 O3 1_554 2.021(12) yes
Nb1 O3 . 1.931(12) yes
Nb1 O2 . 1.954(3) yes
Nb1 O2 4_565 1.954(3) yes
Nb1 O2 5_555 1.954(3) yes
Nb1 O2 8_455 1.954(3) yes
Nb2 O5 1_554 2.014(8) yes
Nb2 O5 . 1.942(8) yes
Nb2 O1 . 2.008(3) yes
Nb2 O2 8_455 1.930(3) yes
Nb2 O4 . 1.956(4) yes
Nb2 O4 2_555 2.002(4) yes
Bi1 Bi1 2_555 0.55(3) yes
Bi1 Bi1 4_555 0.772(2) yes
Bi1 Bi1 6_555 0.55(3) yes
Bi1 Ba1 . 0.639(6) yes
Bi1 O5 . 2.62(2) yes
Bi1 O5 4_555 2.91(2) yes
Bi1 O5 6_555 2.385(11) yes
Bi1 O4 . 2.393(11) yes
Bi1 O4 1_556 2.740(10) yes
Bi1 O4 2_555 2.784(17) yes
Bi1 O4 4_555 2.915(10) yes
Bi1 O4 6_555 2.544(19) yes
Bi1 O4 6_556 2.872(17) yes
Ba1 O5 . 2.779(4) yes
Ba1 O5 2_555 2.779(4) yes
Ba1 O5 4_555 2.779(4) yes
Ba1 O5 6_555 2.779(4) yes
Ba1 O4 1_556 2.600(8) yes
Ba1 O4 2_556 2.600(8) yes
Ba1 O4 4_556 2.600(8) yes
Ba1 O4 6_556 2.600(8) yes
Ba O1 3_555 2.734(9) yes
Ba O1 3_556 2.850(9) yes
Ba O2 4_565 2.892(6) yes
Ba O2 4_566 2.859(6) yes
Ba O2 5_555 2.892(6) yes
Ba O2 5_556 2.859(6) yes
O3 O2 . 2.773(10) yes
O3 O2 1_556 2.784(10) yes
O3 O2 4_565 2.773(10) yes
O3 O2 4_566 2.784(10) yes
O3 O2 5_555 2.773(10) yes
O3 O2 5_556 2.784(10) yes
O3 O2 8_455 2.773(10) yes
O3 O2 8_456 2.784(10) yes
O5 O1 . 2.733(11) yes
O5 O1 1_556 2.894(11) yes
O5 O2 8_455 2.816(9) yes
O5 O2 8_456 2.827(9) yes
O5 O4 . 2.580(9) yes
O5 O4 1_556 2.862(9) yes
O5 O4 2_555 2.684(9) yes
O5 O4 2_556 2.955(9) yes
O1 O2 4_565 2.874(4) yes
O1 O2 8_455 2.874(4) yes
O1 O4 . 2.825(5) yes
O1 O4 5_555 2.825(5) yes
O2 O2 5_555 2.871(4) yes
O2 O2 8_455 2.649(4) yes
O2 O4 7_455 2.663(5) yes
O4 O4 2_555 2.792(5) yes
O4 O4 6_555 2.792(5) yes
