data_NKN-09
_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       
'Na0.28 K0.72 Nb O3'
_chemical_formula_sum
'K0.72 Na0.28 Nb1 O3'
_chemical_formula_weight
175.5695
_symmetry_cell_setting
'orthorhombic'
_exptl_crystal_density_diffrn
4.549
_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 1.411
_refine_ls_goodness_of_fit_all 1.32
_refine_ls_number_parameters 26
_exptl_absorpt_coefficient_mu 7817.51
_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	3.96953(11)
_cell_length_b	5.67310(21)
_cell_length_c	5.69719(21)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 128.2983(76)
_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	-0.0(33)	0	0	0.5	0.864(39)
K1	K+1	2	0.5	0	0.4860(30)	0.725(11) 	0.72(11)
K1	Na+1	2	0.5	0	0.4860(30)	0.275(11)		0.72(11)
O1	O-2	2	0.5	0	0.0654(24)	1	0.99(19)
O2	O-2	4	0	0.2738(36)	0.2780(39)	1	0.99(19)

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	13.32	13.41	5.51	o
1	0	0	6.68	6.65	25.1	o
0	0	2	12.35	12.08	10.72	o
0	2	0	13.67	13.92	20.04	o
1	1	1	56.37	57.2	81.16	o
1	0	2	0.99	1.03	9.78	o
1	2	0	0.17	0.18	5.52	o
0	2	2	46.68	46.62	14.39	o
2	0	0	25.19	25.34	140.85	o
0	1	3	6.88	6.96	7.72	o
0	3	1	7.9	7.86	15.56	o
1	2	2	16.87	16.78	50.69	o
2	1	1	15.64	15.86	251.27	o
1	1	3	40.29	39.69	37.31	o
1	3	1	35.01	34.88	14.59	o
2	0	2	16.82	17.26	158.07	o
2	2	0	18.07	18.6	161.31	o
0	0	4	11.76	11.98	6.09	o
0	4	0	14.37	15.19	25.12	o
2	2	2	55.43	56.97	359.5	o
1	0	4	7.1	7.08	24.24	o
0	3	3	5.32	5.3	7.51	o
1	4	0	4.81	4.91	13.52	o
2	1	3	9.48	9.74	172.2	o
2	3	1	10.6	10.91	186.22	o
3	0	0	2.66	2.66	115.5	o
0	2	4	11.36	11.39	7.15	o
0	4	2	13.06	12.36	11.33	o
1	3	3	32.38	30.65	62.76	o
3	1	1	26.1	25.78	605.42	o
1	2	4	4.4	4.43	30.94	o
1	4	2	2.59	2.6	24.11	o
3	0	2	1.09	1.1	86.87	o
3	2	0	0.77	0.77	73.72	o
2	0	4	16.3	16.71	150.56	o
2	4	0	19.63	20.21	162.64	o
0	1	5	3.31	3.32	1.15	o
0	5	1	4.16	4.16	5.06	o
2	3	3	7.73	7.69	149.39	o
3	2	2	8.17	8.14	339.9	o
1	1	5	25.47	25.8	32.27	o
1	5	1	21.08	21.46	10.41	o
2	2	4	17.3	17.62	183.03	o
2	4	2	19.64	20.1	170.7	o
3	1	3	20.97	21.38	458.65	o
3	3	1	18.94	19.32	450.58	o
0	4	4	11.8	11.55	1.82	o
4	0	0	7.5	7.33	258.33	o
0	3	5	2.16	2.17	2.13	o
1	4	4	7.06	7.01	24.36	o
0	5	3	2.57	2.55	4.25	o
2	1	5	5.08	5.05	102.13	o
2	5	1	6.25	6.33	115.69	o
3	0	4	3.76	3.82	144.07	o
3	4	0	2.67	2.7	122.77	o
4	1	1	5.82	5.78	421.5	o
0	0	6	3.32	3.38	2.02	o
1	3	5	16.88	16.9	38.78	o
1	5	3	15	15.06	33.22	o
0	6	0	4.3	4.34	5.73	o
3	3	3	18.35	18.73	417.11	o
4	0	2	7.21	7.16	322.77	o
4	2	0	7.6	7.56	332.59	o

#End of data_NKN-09
