#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/83/2228335.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_2228335
loop_
_publ_author_name
'Oshchapovsky, Igor'
'Pavlyuk, Volodymyr'
'Fässler, Thomas F.'
'Hlukhyy, Viktor'
_publ_section_title
;
 TbNb₆Sn₆: the first ternary compound from the rare
 earth--niobium--tin system
;
_journal_coeditor_code           HB5709
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i82
_journal_paper_doi               10.1107/S1600536810045964
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Tb Nb6 Sn6'
_chemical_formula_moiety         'Nb6 Sn6 Tb'
_chemical_formula_sum            'Nb6 Sn6 Tb'
_chemical_formula_weight         1428.52
_chemical_name_systematic
;
terbium hexaniobium hexatin
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.76500(10)
_cell_length_b                   5.76500(10)
_cell_length_c                   9.5387(4)
_cell_measurement_reflns_used    181
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      4.08
_cell_volume                     274.548(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
'Oxford Diffraction Xcalibur3 diffractometer with CCD detector'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2493
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    25.657
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.59168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED, Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    8.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             611
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.676
_refine_diff_density_min         -2.354
_refine_ls_extinction_coef       0.0333(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0113P)²+2.3749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0375
_reflns_number_gt                181
_reflns_number_total             208
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb5709.cif
_cod_data_source_block           I
_cod_database_code               2228335
_cod_database_fobs_code          2228335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 0.0000 0.0000 0.0000 0.0101(3) Uani d S 1 . .
Sn Sn2 0.3333 0.6667 0.5000 0.0074(2) Uani d S 1 . .
Sn Sn3 0.3333 0.6667 0.0000 0.0066(2) Uani d S 1 . .
Sn Sn4 0.0000 0.0000 0.33003(11) 0.0091(2) Uani d S 1 . .
Nb Nb5 0.0000 0.5000 0.24932(6) 0.0053(2) Uani d S 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
Sn4 Tb1 Sn4 . 13 180.0 ?
Sn4 Tb1 Sn3 . 13_665 90.0 ?
Sn4 Tb1 Sn3 13 13_665 90.0 ?
Sn4 Tb1 Sn3 . 1_445 90.0 ?
Sn4 Tb1 Sn3 13 1_445 90.0 ?
Sn3 Tb1 Sn3 13_665 1_445 180.0 ?
Sn4 Tb1 Sn3 . 13 90.0 ?
Sn4 Tb1 Sn3 13 13 90.0 ?
Sn3 Tb1 Sn3 13_665 13 120.0 ?
Sn3 Tb1 Sn3 1_445 13 60.0 ?
Sn4 Tb1 Sn3 . . 90.0 ?
Sn4 Tb1 Sn3 13 . 90.0 ?
Sn3 Tb1 Sn3 13_665 . 60.0 ?
Sn3 Tb1 Sn3 1_445 . 120.0 ?
Sn3 Tb1 Sn3 13 . 180.0 ?
Sn4 Tb1 Sn3 . 13_565 90.0 ?
Sn4 Tb1 Sn3 13 13_565 90.0 ?
Sn3 Tb1 Sn3 13_665 13_565 120.0 ?
Sn3 Tb1 Sn3 1_445 13_565 60.0 ?
Sn3 Tb1 Sn3 13 13_565 120.0 ?
Sn3 Tb1 Sn3 . 13_565 60.0 ?
Sn4 Tb1 Sn3 . 1_545 90.0 ?
Sn4 Tb1 Sn3 13 1_545 90.0 ?
Sn3 Tb1 Sn3 13_665 1_545 60.0 ?
Sn3 Tb1 Sn3 1_445 1_545 120.0 ?
Sn3 Tb1 Sn3 13 1_545 60.0 ?
Sn3 Tb1 Sn3 . 1_545 120.0 ?
Sn3 Tb1 Sn3 13_565 1_545 180.0 ?
Nb5 Sn2 Nb5 . 15_666 146.807(6) ?
Nb5 Sn2 Nb5 . 13_566 110.325(14) ?
Nb5 Sn2 Nb5 15_666 13_566 59.302(11) ?
Nb5 Sn2 Nb5 . 3_565 59.302(11) ?
Nb5 Sn2 Nb5 15_666 3_565 110.325(14) ?
Nb5 Sn2 Nb5 13_566 3_565 146.808(6) ?
Nb5 Sn2 Nb5 . 2_665 59.302(11) ?
Nb5 Sn2 Nb5 15_666 2_665 146.808(6) ?
Nb5 Sn2 Nb5 13_566 2_665 146.808(6) ?
Nb5 Sn2 Nb5 3_565 2_665 59.302(11) ?
Nb5 Sn2 Nb5 . 14_556 146.807(6) ?
Nb5 Sn2 Nb5 15_666 14_556 59.302(11) ?
Nb5 Sn2 Nb5 13_566 14_556 59.302(11) ?
Nb5 Sn2 Nb5 3_565 14_556 146.808(6) ?
Nb5 Sn2 Nb5 2_665 14_556 110.325(14) ?
Nb5 Sn3 Nb5 3_565 13_565 146.683(6) ?
Nb5 Sn3 Nb5 3_565 15_665 110.033(14) ?
Nb5 Sn3 Nb5 13_565 15_665 59.541(11) ?
Nb5 Sn3 Nb5 3_565 14 146.683(6) ?
Nb5 Sn3 Nb5 13_565 14 59.541(12) ?
Nb5 Sn3 Nb5 15_665 14 59.541(11) ?
Nb5 Sn3 Nb5 3_565 2_665 59.541(11) ?
Nb5 Sn3 Nb5 13_565 2_665 146.683(6) ?
Nb5 Sn3 Nb5 15_665 2_665 146.683(6) ?
Nb5 Sn3 Nb5 14 2_665 110.033(14) ?
Nb5 Sn3 Nb5 3_565 . 59.541(12) ?
Nb5 Sn3 Nb5 13_565 . 110.033(14) ?
Nb5 Sn3 Nb5 15_665 . 146.683(6) ?
Nb5 Sn3 Nb5 14 . 146.683(6) ?
Nb5 Sn3 Nb5 2_665 . 59.541(11) ?
Nb5 Sn3 Tb1 3_565 1_565 73.341(3) ?
Nb5 Sn3 Tb1 13_565 1_565 73.341(3) ?
Nb5 Sn3 Tb1 15_665 1_565 73.341(3) ?
Nb5 Sn3 Tb1 14 1_565 124.984(7) ?
Nb5 Sn3 Tb1 2_665 1_565 124.984(7) ?
Nb5 Sn3 Tb1 . 1_565 73.341(3) ?
Nb5 Sn3 Tb1 3_565 1_665 73.341(3) ?
Nb5 Sn3 Tb1 13_565 1_665 124.984(7) ?
Nb5 Sn3 Tb1 15_665 1_665 73.341(3) ?
Nb5 Sn3 Tb1 14 1_665 73.341(3) ?
Nb5 Sn3 Tb1 2_665 1_665 73.341(3) ?
Nb5 Sn3 Tb1 . 1_665 124.983(7) ?
Tb1 Sn3 Tb1 1_565 1_665 120.0 ?
Nb5 Sn3 Tb1 3_565 . 124.984(7) ?
Nb5 Sn3 Tb1 13_565 . 73.341(3) ?
Nb5 Sn3 Tb1 15_665 . 124.983(7) ?
Nb5 Sn3 Tb1 14 . 73.341(3) ?
Nb5 Sn3 Tb1 2_665 . 73.341(3) ?
Nb5 Sn3 Tb1 . . 73.341(3) ?
Tb1 Sn3 Tb1 1_565 . 120.0 ?
Tb1 Sn3 Tb1 1_665 . 120.0 ?
Nb5 Sn4 Nb5 . 2 113.586(17) ?
Nb5 Sn4 Nb5 . 2_665 57.772(6) ?
Nb5 Sn4 Nb5 2 2_665 150.09(4) ?
Nb5 Sn4 Nb5 . 3_455 57.772(6) ?
Nb5 Sn4 Nb5 2 3_455 57.772(6) ?
Nb5 Sn4 Nb5 2_665 3_455 113.586(17) ?
Nb5 Sn4 Nb5 . 1_545 150.09(4) ?
Nb5 Sn4 Nb5 2 1_545 57.772(6) ?
Nb5 Sn4 Nb5 2_665 1_545 113.586(17) ?
Nb5 Sn4 Nb5 3_455 1_545 113.586(17) ?
Nb5 Sn4 Nb5 . 3 113.586(17) ?
Nb5 Sn4 Nb5 2 3 113.586(17) ?
Nb5 Sn4 Nb5 2_665 3 57.772(6) ?
Nb5 Sn4 Nb5 3_455 3 150.09(4) ?
Nb5 Sn4 Nb5 1_545 3 57.772(6) ?
Nb5 Sn4 Tb1 . . 75.05(2) ?
Nb5 Sn4 Tb1 2 . 75.05(2) ?
Nb5 Sn4 Tb1 2_665 . 75.05(2) ?
Nb5 Sn4 Tb1 3_455 . 75.05(2) ?
Nb5 Sn4 Tb1 1_545 . 75.05(2) ?
Nb5 Sn4 Tb1 3 . 75.05(2) ?
Nb5 Sn4 Sn4 . 13_556 104.95(2) ?
Nb5 Sn4 Sn4 2 13_556 104.95(2) ?
Nb5 Sn4 Sn4 2_665 13_556 104.95(2) ?
Nb5 Sn4 Sn4 3_455 13_556 104.95(2) ?
Nb5 Sn4 Sn4 1_545 13_556 104.95(2) ?
Nb5 Sn4 Sn4 3 13_556 104.95(2) ?
Tb1 Sn4 Sn4 . 13_556 180.0 ?
Nb5 Nb5 Nb5 3_565 3_455 180.0 ?
Nb5 Nb5 Nb5 3_565 2_665 60.0 ?
Nb5 Nb5 Nb5 3_455 2_665 120.0 ?
Nb5 Nb5 Nb5 3_565 2_565 120.0 ?
Nb5 Nb5 Nb5 3_455 2_565 60.0 ?
Nb5 Nb5 Nb5 2_665 2_565 180.0 ?
Nb5 Nb5 Sn3 3_565 . 60.229(6) ?
Nb5 Nb5 Sn3 3_455 . 119.770(6) ?
Nb5 Nb5 Sn3 2_665 . 60.229(6) ?
Nb5 Nb5 Sn3 2_565 . 119.770(6) ?
Nb5 Nb5 Sn3 3_565 13_565 119.770(6) ?
Nb5 Nb5 Sn3 3_455 13_565 60.229(6) ?
Nb5 Nb5 Sn3 2_665 13_565 119.771(6) ?
Nb5 Nb5 Sn3 2_565 13_565 60.229(6) ?
Sn3 Nb5 Sn3 . 13_565 69.967(14) ?
Nb5 Nb5 Sn2 3_565 . 60.349(6) ?
Nb5 Nb5 Sn2 3_455 . 119.652(6) ?
Nb5 Nb5 Sn2 2_665 . 60.349(6) ?
Nb5 Nb5 Sn2 2_565 . 119.652(6) ?
Sn3 Nb5 Sn2 13_565 . 179.854(14) ?
Nb5 Nb5 Sn2 3_565 13_566 119.651(6) ?
Nb5 Nb5 Sn2 3_455 13_566 60.349(6) ?
Nb5 Nb5 Sn2 2_665 13_566 119.652(6) ?
Nb5 Nb5 Sn2 2_565 13_566 60.349(6) ?
Sn3 Nb5 Sn2 . 13_566 179.855(14) ?
Sn3 Nb5 Sn2 13_565 13_566 110.179(2) ?
Sn2 Nb5 Sn2 . 13_566 69.676(14) ?
Nb5 Nb5 Sn4 3_565 . 118.886(3) ?
Nb5 Nb5 Sn4 3_455 . 61.114(3) ?
Nb5 Nb5 Sn4 2_665 . 61.114(3) ?
Nb5 Nb5 Sn4 2_565 . 118.886(3) ?
Sn3 Nb5 Sn4 . . 102.205(16) ?
Sn3 Nb5 Sn4 13_565 . 102.205(17) ?
Sn2 Nb5 Sn4 . . 77.773(17) ?
Sn2 Nb5 Sn4 13_566 . 77.773(17) ?
Nb5 Nb5 Sn4 3_565 1_565 61.114(3) ?
Nb5 Nb5 Sn4 3_455 1_565 118.886(3) ?
Nb5 Nb5 Sn4 2_665 1_565 118.886(3) ?
Nb5 Nb5 Sn4 2_565 1_565 61.114(3) ?
Sn3 Nb5 Sn4 . 1_565 102.205(17) ?
Sn3 Nb5 Sn4 13_565 1_565 102.205(16) ?
Sn2 Nb5 Sn4 . 1_565 77.773(17) ?
Sn2 Nb5 Sn4 13_566 1_565 77.772(17) ?
Sn4 Nb5 Sn4 . 1_565 150.09(4) ?
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
Tb1 Sn4 . 3.1481(10) ?
Tb1 Sn4 13 3.1481(10) ?
Tb1 Sn3 13_665 3.3284 ?
Tb1 Sn3 1_445 3.3284 ?
Tb1 Sn3 13 3.3284 ?
Tb1 Sn3 . 3.3284 ?
Tb1 Sn3 13_565 3.3285 ?
Tb1 Sn3 1_545 3.3285 ?
Sn2 Nb5 . 2.9133(5) ?
Sn2 Nb5 15_666 2.9133(5) ?
Sn2 Nb5 13_566 2.9133(5) ?
Sn2 Nb5 3_565 2.9133(5) ?
Sn2 Nb5 2_665 2.9133(5) ?
Sn2 Nb5 14_556 2.9133(5) ?
Sn3 Nb5 3_565 2.9027(5) ?
Sn3 Nb5 13_565 2.9027(5) ?
Sn3 Nb5 15_665 2.9027(5) ?
Sn3 Nb5 14 2.9027(5) ?
Sn3 Nb5 2_665 2.9027(5) ?
Sn3 Nb5 . 2.9027(5) ?
Sn3 Tb1 1_565 3.3284 ?
Sn3 Tb1 1_665 3.3284 ?
Sn4 Nb5 . 2.9835(3) ?
Sn4 Nb5 2 2.9835(3) ?
Sn4 Nb5 2_665 2.9835(3) ?
Sn4 Nb5 3_455 2.9835(3) ?
Sn4 Nb5 1_545 2.9835(3) ?
Sn4 Nb5 3 2.9835(3) ?
Sn4 Sn4 13_556 3.243(2) ?
Nb5 Nb5 3_565 2.8825 ?
Nb5 Nb5 3_455 2.8825 ?
Nb5 Nb5 2_665 2.8825 ?
Nb5 Nb5 2_565 2.8825 ?
Nb5 Sn3 13_565 2.9027(5) ?
Nb5 Sn2 13_566 2.9133(5) ?
Nb5 Sn4 1_565 2.9835(3) ?
