data_NKN-05
_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       
'Na0.17 K0.83 Nb O3'
_chemical_formula_sum
'K0.83 Na0.17 Nb1 O3'
_chemical_formula_weight
177.2655
_symmetry_cell_setting
'orthorhombic'
_exptl_crystal_density_diffrn
4.571
_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 1.833
_refine_ls_goodness_of_fit_all 1.91
_refine_ls_number_parameters 26
_exptl_absorpt_coefficient_mu 8009.75
_reflns_number_total 64

_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	3.973479(59)
_cell_length_b	5.68046(11)
_cell_length_c	5.70266(11)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 128.7928(64)
_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

Nb1 Nb+5   4 0.03063(93) 0 0 0.5 0.931(45)
K1 K+1   2 0.5 0 0.5103(34) 0.8354(82) 1.353(94)
K1 Na+1   2 0.5 0 0.5103(34) 0.1746(82) 1.353(94)
O1 O-2   2 0.5 0 0.0436(27) 1 0.76(18)
O2 O-2   4 0 0.2238(44) 0.2729(37) 1 0.76(18)

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	28.37	28.97	0.6	o
1	0	0	13.77	13.6	0.17	o
0	0	2	30.66	30.53	0.13	o
0	2	0	33.15	34.92	1.77	o
1	1	1	120.21	122.56	2.35	o
1	0	2	2.69	2.76	0.07	o
1	2	0	0.33	0.33	0	o
0	2	2	110.68	111.59	0.91	o
2	0	0	52.89	52.32	0.57	o
0	1	3	18.22	18.11	0.11	o
0	3	1	19.61	19.15	0.46	o
1	2	2	32.83	32.56	0.27	o
2	1	1	27.91	28.79	0.88	o
1	1	3	84.71	86.1	1.39	o
1	3	1	83.91	84.34	0.43	o
2	0	2	35.3	35.56	0.26	o
2	2	0	37.46	37.97	0.51	o
0	0	4	31.19	32.63	1.44	o
0	4	0	30.45	34.19	3.74	o
2	2	2	116.48	121.46	4.98	o
1	0	4	13.38	13.44	0.06	o
0	3	3	10.52	10.58	0.06	o
1	4	0	9.26	9.65	0.39	o
2	1	3	20.53	21.32	0.79	o
2	3	1	21.68	22.4	0.72	o
3	0	0	3.7	3.67	0.03	o
0	2	4	28.2	28.92	0.72	o
0	4	2	32.21	31.1	1.11	o
1	3	3	53.44	51.68	1.76	o
3	1	1	42.44	42.87	0.43	o
1	2	4	10.14	9.98	0.16	o
1	4	2	6.76	6.59	0.17	o
3	0	2	1.18	1.18	0	o
3	2	0	0.62	0.62	0	o



#End of data_NKN-05
