#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/29/7212945.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_7212945
loop_
_publ_author_name
'Handoko, Albertus D.'
'Goh, Gregory K. L.'
_publ_section_title
;
 Hydrothermal synthesis of sodium potassium niobate solid solutions at 200
 °C
;
_journal_issue                   4
_journal_name_full               'Green Chemistry'
_journal_page_first              680
_journal_paper_doi               10.1039/b923840a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_structural     'Na0.14 K0.86 Nb O3'
_chemical_formula_sum            'K0.86 Na0.14 Nb O3'
_chemical_formula_weight         175.22
_chemical_name_mineral
;
Niobate Perovskite
;
_chemical_name_systematic        'Sodium Potassium Niobate'
_space_group_IT_number           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.977443(91)
_cell_length_b                   5.68725(17)
_cell_length_c                   5.70678(16)
_cell_measurement_temperature    300
_cell_volume                     129.091(6)
_computing_cell_refinement       'TOPAS (Bruker, 2005)'
_computing_data_collection       'Philips X'Pert Data Collector'
_computing_data_reduction        'TOPAS (Bruker, 2005)'
_computing_structure_refinement  'TOPAS (Bruker, 2005)'
_computing_structure_solution    'TOPAS (Bruker, 2005)'
_diffrn_detector                 'Real Time Multiple Strip X'Cellerator'
_diffrn_measurement_device_type
'Philips X'Pert PRO Multi Purpose Diffractometer'
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.788985
_diffrn_reflns_theta_max         75
_exptl_absorpt_coefficient_mu    8036
_exptl_crystal_density_diffrn    4.5074
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  white
_pd_meas_2theta_range_max        149.997
_pd_meas_2theta_range_min        10.003
_pd_meas_number_of_points        13963
_pd_meas_scan_method             gonio
_refine_ls_goodness_of_fit_all   1.72
_refine_ls_number_parameters     26
_refine_ls_R_I_factor            1.670
_reflns_number_total             64
_cod_data_source_file            nkn-3.cif
_cod_data_source_block           1
_cod_original_cell_volume        129.0914(64)
_cod_original_formula_sum        'K0.86 Na0.14 Nb1 O3'
_cod_database_code               7212945
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, z'
'-x, -y+1/2, z+1/2'
'-x, y, z'
'-x, y+1/2, z+1/2'
'x, -y, z'
'x, -y+1/2, z+1/2'
'x, y, z'
'x, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Nb1 Nb+5 4 0.02569(98) 0 0 0.5 0.900(44)
K1 K+1 2 0.5 0 0.5166(13) 0.8578(78) 0.976(98)
K1 Na+1 2 0.5 0 0.4923(18) 0.1422(78) 0.976(98)
O1 O-2 2 0.5 0 0.0463(22) 0.962(11) 0.59(18)
O2 O-2 4 0 0.2269(36) 0.2693(23) 0.9220(71) 0.59(18)
loop_
_atom_type_symbol
_atom_type_oxidation_number
K+1 1
Na+1 1
Nb+5 5
O-2 -2
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
0 1 1 24.4 24.41 2.77 o
1 0 0 12.04 11.88 1.82 o
0 0 2 26.96 26.87 7.24 o
0 2 0 28.51 28.86 2.98 o
1 1 1 113.63 115.24 8.86 o
1 0 2 2.79 2.81 2.41 o
1 2 0 0.18 0.18 0.14 o
0 2 2 103.6 104.09 33.9 o
2 0 0 52.44 52.02 14.27 o
0 1 3 13.84 13.87 5.35 o
0 3 1 15.1 15.08 5.15 o
1 2 2 32.52 32.52 12.76 o
2 1 1 30.03 30.14 17.76 o
1 1 3 79.35 79.37 22.16 o
1 3 1 76.68 76.66 17.21 o
2 0 2 36.81 36.9 10.31 o
2 2 0 38.39 38.59 11.86 o
0 0 4 29.86 29.61 14.51 o
0 4 0 32.1 31.83 14.22 o
2 2 2 125.39 129.73 42.44 o
0 3 3 11.63 11.46 7.46 o
1 0 4 13.91 13.71 7.78 o
1 4 0 10.33 10.33 6.6 o
2 1 3 19.84 20.52 14.22 o
2 3 1 21.08 21.88 16.83 o
3 0 0 5.18 5.12 4.97 o
0 2 4 26.42 26.27 22.56 o
0 4 2 29.34 29.08 19.86 o
1 3 3 62.4 61.86 38.44 o
3 1 1 55.8 55.08 37.81 o
1 2 4 10.67 10.76 8.97 o
1 4 2 5.34 5.36 4.07 o
3 0 2 2.24 2.25 2.83 o
3 2 0 1.32 1.32 1.67 o
