data_NKN-12
_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
4.5380
_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 1.582
_refine_ls_goodness_of_fit_all 1.42
_refine_ls_number_parameters 47
_exptl_absorpt_coefficient_mu 7821
_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	3.97024(26)
_cell_length_b	5.66200(55)
_cell_length_c	5.68624(56)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume	127.824(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

Nb1	Nb+5	4	0.002(19)	0	0	0.5	0.936(65)
K1	K+1	2	0.5	0	0.4960(70)	0.713(16)	1.07(12)
K1	Na+1	2	0.5	0	0.4955(64)	0.287(16)	1.07(12)
O1	O-2	2	0.5	0	0.0765(38)	1	0.64(35)
O2	O-2	4	0	0.2793(75)	0.2821(75)	1	0.64(35)

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	12.74	12.69	1.67	o
1	0	0	6.49	6.71	2.81	o
0	2	0	13.18	13.06	3.48	o
0	0	2	11.35	11.72	3.22	o
1	1	1	54.49	56.4	17	o
1	2	0	0.17	0.17	0.48	o
1	0	2	1.61	1.61	1.04	o
0	2	2	43.7	44.27	4.71	o
2	0	0	24.2	25.98	16.86	o
0	3	1	7.61	7.75	0.86	o
0	1	3	5.47	5.54	0.92	o
1	2	2	16.53	16.75	5.2	o
2	1	1	15.19	15.77	26.15	o
1	3	1	32.19	33.01	5.35	o
1	1	3	38.73	39.4	3.76	o
2	2	0	16.86	17.18	17	o
2	0	2	15.12	15.49	16.42	o
0	4	0	13.28	13.5	1.14	o
0	0	4	10.68	11.12	1.67	o
2	2	2	51.6	53.13	38.78	o
1	4	0	4.41	4.4	2	o
0	3	3	4.86	4.85	0.69	o
1	0	4	6.94	6.95	2	o
2	3	1	10.27	10.29	17.21	o
2	1	3	7.78	7.82	14.93	o
3	0	0	2.63	2.68	10.4	o
0	4	2	12.04	11.95	1.07	o
1	3	3	31.92	31.25	6.02	o
0	2	4	9.86	9.65	1.12	o
3	1	1	23.73	24.28	58.52	o
1	4	2	2.96	2.96	2.26	o
1	2	4	5.19	5.19	2.94	o
3	2	0	0.67	0.67	5.99	o
3	0	2	1.18	1.18	7.34	o
2	4	0	17.98	18.16	15.13	o
2	0	4	14.67	14.82	13.53	o
0	5	1	4.28	4.31	0.26	o
0	1	5	2.43	2.46	0.26	o
2	3	3	7.13	7.19	13.25	o
3	2	2	8.1	8.16	30.89	o
1	5	1	19.28	19.98	3.36	o
2	4	2	17.62	18.02	18.11	o
1	1	5	24.74	25.25	1.93	o
2	2	4	14.62	14.86	15.89	o
3	3	1	16.47	16.77	40.92	o
3	1	3	19.15	19.56	44.07	o
0	4	4	10.19	9.98	0.74	o
4	0	0	7.02	6.86	22.31	o
0	5	3	2.07	2.06	0.24	o
1	4	4	6.75	6.71	2.43	o
2	5	1	6.47	6.44	10.72	o
0	3	5	1.29	1.28	0.18	o
2	1	5	3.77	3.78	8.12	o
3	4	0	2.49	2.5	10.44	o
3	0	4	3.73	3.73	12.67	o
4	1	1	5.77	5.75	37.29	o
0	6	0	4.04	4.11	0.49	o
1	5	3	12.93	12.99	3.29	o
1	3	5	15.14	15.13	3.05	o
0	0	6	2.88	2.88	0.53	o
3	3	3	17.31	17.41	36.77	o
4	2	0	6.52	6.55	28.17	o
4	0	2	5.99	6.02	26.97	o


#End of data_NKN-12
