data_NKN-14
_publ_requested_journal          'Green Chemistry'
_publ_section_title 
'Hydrothermal Synthesis of Sodium Potassium Niobate Solid Solutions at 200oC'
_publ_contact_author_name        'Gregory K.L. Goh'
_publ_contact_author_address     
;Institute of Materials Research and Engineering
3 Research Link, Singapore 117602
;
_publ_contact_author_email       g-goh@imre.a-star.edu.sg
loop_
_publ_author_name
_publ_author_address
'Handoko, A.D.'
;Institute of Materials Research and Engineering
3 Research Link, Singapore 117602
;
'Goh, Gregory K.L.'
;Institute of Materials Research and Engineering
3 Research Link, Singapore 117602
;
_publ_section_comment
'powders synthesized via hydrothermal synthesis'

data_1
_chemical_name_mineral
;
Niobate Perovskite
;
_chemical_name_systematic
'Sodium Potassium Niobate'
_chemical_formula_structural       
'Na0.3 K0.7 Nb O3'
_chemical_formula_sum
'K0.7 Na0.3 Nb1 O3'
_chemical_formula_weight
175.2
_symmetry_cell_setting
'orthorhombic'
_exptl_crystal_density_diffrn
4.54863
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'

_cell_measurement_temperature
300
_diffrn_measurement_device_type
'Philips X'Pert PRO Multi Purpose Diffractometer' 
_diffrn_detector 'Real Time Multiple Strip X'Cellerator'
_diffrn_radiation_wavelength
1.788985
_diffrn_reflns_theta_max
75
_diffrn_radiation_type
'Co K\a'

_pd_meas_scan_method	'gonio'
_pd_meas_number_of_points	13963
_pd_meas_2theta_range_min	10.003
_pd_meas_2theta_range_max	149.997

_pd_char_colour
'white'

_refine_ls_R_I_factor 1.941
_refine_ls_goodness_of_fit_all 1.57
_refine_ls_number_parameters 47
_exptl_absorpt_coefficient_mu 8590
_reflns_number_total 527

_computing_data_collection	'Philips X'Pert Data Collector'
_computing_cell_refinement	'TOPAS (Bruker, 2005)'
_computing_data_reduction	'TOPAS (Bruker, 2005)'
_computing_structure_solution	'TOPAS (Bruker, 2005)'
_computing_structure_refinement	'TOPAS (Bruker, 2005)'

_cell_length_a	8.0533(28)
_cell_length_b	 7.8909(46)
_cell_length_c	7.9150(50)
_cell_angle_alpha	90
_cell_angle_beta	90.356(42)
_cell_angle_gamma	90
_cell_volume	502.98(10)
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'A m m 2'
_symmetry_Int_Tables_number        38

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_type_symbol
_atom_type_oxidation_number
K+1   	1
Na+1  	1
Nb+5  	5
O-2   	-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

Na1	Na+1	1	0.219(27)	0	0.301(37)	0.00(14)	1.8(26)
Na1	K+1	1	0.219(27)	0	0.301(37)	1.00(14)	1.8(26)
Na2	Na+1	1	0.199(37)	0	0.781(27)	0.00(14)	1.8(26)
Na2	K+1	1	0.199(37)	0	0.781(27)	1.00(14)	1.8(26)
Na3	Na+1	1	0.219(27)	0.5	0.301(37)	0.00(14)	1.8(26)
Na3	K+1	1	0.219(27)	0.5	0.301(37)	1.00(14)	1.8(26)
Na4	Na+1	1	0.219(27)	0.5	0.781(27)	0.00(14)	1.8(26)
Na4	K+1	1	0.219(27)	0.5	0.781(27)	1.00(14)	1.8(26)
Na5	Na+1	1	0.719(27)	0	0.801(37)	0.00(14)	1.8(26)
Na5	K+1	1	0.719(27)	0	0.801(37)	1.00(14)	1.8(26)
Na6	Na+1	1	0.699(37)	0	0.281(27)	0.00(14)	1.8(26)
Na6	K+1	1	0.699(37)	0	0.281(27)	1.00(14)	1.8(26)
Na7	Na+1	1	0.719(27)	0.5	0.801(37)	0.00(14)	1.8(26)
Na7	K+1	1	0.719(27)	0.5	0.801(37)	1.00(14)	1.8(26)
Na8	Na+1	1	0.719(27)	0.5	0.281(27)	0.00(14)	1.8(26)
Na8	K+1	1	0.719(27)	0.5	0.281(27)	1.00(14)	1.8(26)
Nb1	Nb+5	2	-0.024(17)	0.249(83)	0.024(17)	1	0.69(45)
Nb2	Nb+5	2	-0.024(17)	0.249(83)	0.524(17)	1	0.69(45)
Nb3	Nb+5	2	0.476(17)	0.249(83)	0.524(17)	1	0.69(45)
Nb4	Nb+5	2	0.476(17)	0.249(83)	1.024(17)	1	0.69(45)
O1	O-2	1	0.00(39)	0	0.00(26)	1	1.9(38)
O2	O-2	1	-0.00(39)	0	0.50(26)	1	1.9(38)
O3	O-2	1	-0.00(39)	0.5	-0.00(26)	1	1.9(38)
O4	O-2	1	0.00(39)	0.5	0.50(26)	1	1.9(38)
O5	O-2	2	0.048(21)	0.25(26)	0.25	1	1.9(38)
O6	O-2	2	0.25	0.25(26)	-0.048(21)	1	1.9(38)
O7	O-2	2	-0.048(21)	0.25(26)	0.75	1	1.9(38)
O8	O-2	2	0.25	0.25(39)	0.548(21)	1	1.9(38)
O9	O-2	1	0.50(39)	0	0.50(26)	1	1.9(38)
O10	O-2	1	0.50(39)	0	-0.00(26)	1	1.9(38)
O11	O-2	1	0.50(39)	0.5	0.50(26)	1	1.9(38)
O12	O-2	1	0.50(39)	0.5	1.00(26)	1	1.9(38)
O13	O-2	2	0.548(21)	0.25(26)	0.75	1	1.9(38)
O14	O-2	2	0.75	0.25(39)	0.452(21)	1	1.9(38)
O15	O-2	2	0.452(21)	0.25(26)	0.25	1	1.9(38)
O16	O-2	2	0.75	0.25(39)	-0.048(21)	1	1.9(38)






#End of data_NKN-14
