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#$Date: 2020-09-21 12:34:10 +0300 (Mon, 21 Sep 2020) $
#$Revision: 256572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559128.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_1559128
loop_
_publ_author_name
'Svensson, Gunnar'
'Kohler, Jurgen'
'Simon, Arndt'
_publ_section_title
;
 A Single-Crystal X-Ray Diffraction Study of Sr2Nb5O9
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              244
_journal_page_last               248
_journal_paper_doi               10.3891/acta.chem.scand.46-0244
_journal_volume                  46
_journal_year                    1992
_chemical_formula_moiety         'Nb5 O9, 2(Sr)'
_chemical_formula_sum            'Nb5 O9 Sr2'
_chemical_formula_weight         783.76
_chemical_name_common
;
Sr2Nb5O9
;
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   4.1409(5)
_cell_length_b                   4.1409(5)
_cell_length_c                   12.044(2)
_cell_volume                     206.52(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    18.771
_exptl_crystal_density_diffrn    6.30
_exptl_crystal_F_000             353
_refine_ls_number_parameters     25
_refine_ls_number_reflns         226
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.022
_cod_data_source_file            Acta-Chem-Scand-1992-46-244.cif
_cod_data_source_block           1
_cod_original_cell_volume        206.52(6)
_cod_database_code               1559128
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,-z
6 y,x,-z
7 -x,y,-z
8 -y,-x,-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -x,y,z
14 -y,-x,z
15 x,-y,z
16 y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb Uani 0.00000 0.50000 0.50000 1.000 0.0069(3) . . . .
Nb2 Nb Uani 0.50000 0.50000 0.33460(10) 1.000 0.0060(2) . . . .
Nb3 Nb Uani 0.50000 0.50000 0.00000 1.000 0.0062(3) . . . .
Sr Sr Uani 0.00000 0.00000 0.16900(10) 1.000 0.0143(3) . . . .
O1 O Uani 0.00000 0.00000 0.50000 1.000 0.0133(14) . . . .
O2 O Uani 0.00000 0.50000 0.3218(5) 1.000 0.0120(12) . . . .
O3 O Uani 0.50000 0.50000 0.1591(7) 1.000 0.0163(12) . . . .
O4 O Uani 0.00000 0.50000 0.00000 1.000 0.0190(17) . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 ' 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Nb2 Nb1 O1 90.00 . . . yes
Nb2 Nb1 O2 46.11(2) . . . yes
Nb2 Nb1 Nb2 92.21(2) . . 1_455 yes
Nb2 Nb1 O1 90.00 . . 1_565 yes
Nb1 Nb1 Nb2 120.63(1) 2_555 . . yes
Nb1 Nb1 Nb2 120.63(1) 2_565 . . yes
Nb1 Nb1 Nb2 59.37(1) 2_655 . . yes
Nb1 Nb1 Nb2 59.37(1) 2_665 . . yes
Nb2 Nb1 Nb2 180.00 . . 5_466 yes
Nb2 Nb1 Nb2 87.79(2) . . 5_566 yes
Nb2 Nb1 O2 133.90(2) . . 5_566 yes
O1 Nb1 O2 90.00 . . . yes
Nb2 Nb1 O1 90.00 1_455 . . yes
O1 Nb1 O1 180.00 . . 1_565 yes
Nb1 Nb1 O1 45.00 2_555 . . yes
Nb1 Nb1 O1 135.00 2_565 . . yes
Nb1 Nb1 O1 45.00 2_655 . . yes
Nb1 Nb1 O1 135.00 2_665 . . yes
Nb2 Nb1 O1 90.00 5_466 . . yes
Nb2 Nb1 O1 90.00 5_566 . . yes
O1 Nb1 O2 90.00 . . 5_566 yes
Nb2 Nb1 O2 46.11(2) 1_455 . . yes
O1 Nb1 O2 90.00 1_565 . . yes
Nb1 Nb1 O2 90.00 2_555 . . yes
Nb1 Nb1 O2 90.00 2_565 . . yes
Nb1 Nb1 O2 90.00 2_655 . . yes
Nb1 Nb1 O2 90.00 2_665 . . yes
Nb2 Nb1 O2 133.90(2) 5_466 . . yes
Nb2 Nb1 O2 133.90(2) 5_566 . . yes
O2 Nb1 O2 180.00 . . 5_566 yes
Nb2 Nb1 O1 90.00 1_455 . 1_565 yes
Nb1 Nb1 Nb2 59.37(1) 2_555 . 1_455 yes
Nb1 Nb1 Nb2 59.37(1) 2_565 . 1_455 yes
Nb1 Nb1 Nb2 120.63(1) 2_655 . 1_455 yes
Nb1 Nb1 Nb2 120.63(1) 2_665 . 1_455 yes
Nb2 Nb1 Nb2 87.79(2) 1_455 . 5_466 yes
Nb2 Nb1 Nb2 180.00 1_455 . 5_566 yes
Nb2 Nb1 O2 133.90(2) 1_455 . 5_566 yes
Nb1 Nb1 O1 135.00 2_555 . 1_565 yes
Nb1 Nb1 O1 45.00 2_565 . 1_565 yes
Nb1 Nb1 O1 135.00 2_655 . 1_565 yes
Nb1 Nb1 O1 45.00 2_665 . 1_565 yes
Nb2 Nb1 O1 90.00 5_466 . 1_565 yes
Nb2 Nb1 O1 90.00 5_566 . 1_565 yes
O1 Nb1 O2 90.00 1_565 . 5_566 yes
Nb1 Nb1 Nb1 90.00 2_555 . 2_565 yes
Nb1 Nb1 Nb1 90.00 2_555 . 2_655 yes
Nb1 Nb1 Nb1 180.00 2_555 . 2_665 yes
Nb1 Nb1 Nb2 59.37(1) 2_555 . 5_466 yes
Nb1 Nb1 Nb2 120.63(1) 2_555 . 5_566 yes
Nb1 Nb1 O2 90.00 2_555 . 5_566 yes
Nb1 Nb1 Nb1 180.00 2_565 . 2_655 yes
Nb1 Nb1 Nb1 90.00 2_565 . 2_665 yes
Nb1 Nb1 Nb2 59.37(1) 2_565 . 5_466 yes
Nb1 Nb1 Nb2 120.63(1) 2_565 . 5_566 yes
Nb1 Nb1 O2 90.00 2_565 . 5_566 yes
Nb1 Nb1 Nb1 90.00 2_655 . 2_665 yes
Nb1 Nb1 Nb2 120.63(1) 2_655 . 5_466 yes
Nb1 Nb1 Nb2 59.37(1) 2_655 . 5_566 yes
Nb1 Nb1 O2 90.00 2_655 . 5_566 yes
Nb1 Nb1 Nb2 120.63(1) 2_665 . 5_466 yes
Nb1 Nb1 Nb2 59.37(1) 2_665 . 5_566 yes
Nb1 Nb1 O2 90.00 2_665 . 5_566 yes
Nb2 Nb1 Nb2 92.21(2) 5_466 . 5_566 yes
Nb2 Nb1 O2 46.11(2) 5_466 . 5_566 yes
Nb2 Nb1 O2 46.11(2) 5_566 . 5_566 yes
Nb1 Nb2 O2 48.15(17) . . . yes
Nb1 Nb2 O3 133.90(2) . . . yes
Nb1 Nb2 Nb1 92.21(3) . . 1_655 yes
Nb1 Nb2 O2 140.36(17) . . 1_655 yes
Nb1 Nb2 Nb1 61.27(2) . . 2_655 yes
Nb1 Nb2 O2 92.95(12) . . 2_655 yes
Nb1 Nb2 Nb1 61.27(2) . . 2_665 yes
Nb1 Nb2 O2 92.95(12) . . 2_665 yes
O2 Nb2 O3 85.74(17) . . . yes
Nb1 Nb2 O2 140.36(17) 1_655 . . yes
O2 Nb2 O2 171.5(2) . . 1_655 yes
Nb1 Nb2 O2 92.95(12) 2_655 . . yes
O2 Nb2 O2 89.68(2) . . 2_655 yes
Nb1 Nb2 O2 92.95(12) 2_665 . . yes
O2 Nb2 O2 89.68(2) . . 2_665 yes
Nb1 Nb2 O3 133.90(2) 1_655 . . yes
O2 Nb2 O3 85.74(17) 1_655 . . yes
Nb1 Nb2 O3 133.90(2) 2_655 . . yes
O2 Nb2 O3 85.74(17) 2_655 . . yes
Nb1 Nb2 O3 133.90(2) 2_665 . . yes
O2 Nb2 O3 85.74(17) 2_665 . . yes
Nb1 Nb2 O2 48.15(17) 1_655 . 1_655 yes
Nb1 Nb2 Nb1 61.27(2) 1_655 . 2_655 yes
Nb1 Nb2 O2 92.95(12) 1_655 . 2_655 yes
Nb1 Nb2 Nb1 61.27(2) 1_655 . 2_665 yes
Nb1 Nb2 O2 92.95(12) 1_655 . 2_665 yes
Nb1 Nb2 O2 92.95(12) 2_655 . 1_655 yes
O2 Nb2 O2 89.68(2) 1_655 . 2_655 yes
Nb1 Nb2 O2 92.95(12) 2_665 . 1_655 yes
O2 Nb2 O2 89.68(2) 1_655 . 2_665 yes
Nb1 Nb2 O2 48.15(17) 2_655 . 2_655 yes
Nb1 Nb2 Nb1 92.21(3) 2_655 . 2_665 yes
Nb1 Nb2 O2 140.36(17) 2_655 . 2_665 yes
Nb1 Nb2 O2 140.36(17) 2_665 . 2_655 yes
O2 Nb2 O2 171.5(2) 2_655 . 2_665 yes
Nb1 Nb2 O2 48.15(17) 2_665 . 2_665 yes
O3 Nb3 O4 90.00 . . . yes
O3 Nb3 O4 90.00 . . 1_655 yes
O3 Nb3 O4 90.00 . . 2_655 yes
O3 Nb3 O4 90.00 . . 2_665 yes
O3 Nb3 O3 180.00 . . 5_565 yes
O4 Nb3 O4 180.00 . . 1_655 yes
O4 Nb3 O4 90.00 . . 2_655 yes
O4 Nb3 O4 90.00 . . 2_665 yes
O3 Nb3 O4 90.00 5_565 . . yes
O4 Nb3 O4 90.00 1_655 . 2_655 yes
O4 Nb3 O4 90.00 1_655 . 2_665 yes
O3 Nb3 O4 90.00 5_565 . 1_655 yes
O4 Nb3 O4 180.00 2_655 . 2_665 yes
O3 Nb3 O4 90.00 5_565 . 2_655 yes
O3 Nb3 O4 90.00 5_565 . 2_665 yes
Nb1 O1 Nb1 180.00 . . 1_545 yes
Nb1 O1 Nb1 90.00 . . 2_555 yes
Nb1 O1 Nb1 90.00 . . 2_655 yes
Nb1 O1 Nb1 90.00 1_545 . 2_555 yes
Nb1 O1 Nb1 90.00 1_545 . 2_655 yes
Nb1 O1 Nb1 180.00 2_555 . 2_655 yes
Nb1 O2 Nb2 85.74(17) . . . yes
Nb1 O2 Nb2 85.74(17) . . 1_455 yes
Nb2 O2 Nb2 171.5(3) . . 1_455 yes
Nb2 O3 Nb3 180.00(2) . . . yes
Nb3 O4 Nb3 180.00 . . 1_455 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb1 Nb2 2.8732(10) . . yes
Nb1 O1 2.0705(3) . . yes
Nb1 O2 2.146(6) . . yes
Nb1 Nb2 2.8732(10) . 1_455 yes
Nb1 O1 2.0705(3) . 1_565 yes
Nb1 Nb1 2.9281(5) . 2_555 yes
Nb1 Nb1 2.9281(5) . 2_565 yes
Nb1 Nb1 2.9281(5) . 2_655 yes
Nb1 Nb1 2.9281(5) . 2_665 yes
Nb1 Nb2 2.8732(10) . 5_466 yes
Nb1 Nb2 2.8732(10) . 5_566 yes
Nb1 O2 2.146(6) . 5_566 yes
Nb2 O2 2.0762(6) . . yes
Nb2 O3 2.114(9) . . yes
Nb2 O2 2.0762(6) . 1_655 yes
Nb2 O2 2.0762(6) . 2_655 yes
Nb2 O2 2.0762(6) . 2_665 yes
Nb3 O3 1.916(8) . . yes
Nb3 O4 2.0705(3) . . yes
Nb3 O4 2.0705(3) . 1_655 yes
Nb3 O4 2.0705(3) . 2_655 yes
Nb3 O4 2.0705(3) . 2_665 yes
Nb3 O3 1.916(8) . 5_565 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Nb1 Nb2 O2 90.00 . . . . no
O1 Nb1 Nb2 O3 90.00 . . . . no
O2 Nb1 Nb2 O3 0.00 . . . . no
O1 Nb1 O2 Nb2 -90.00 . . . . no
O3 Nb2 O2 Nb1 180.00 . . . . no
