data_NKN-11
_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 1.243
_refine_ls_goodness_of_fit_all 1.78
_refine_ls_number_parameters 47
_exptl_absorpt_coefficient_mu 8054
_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	3.96867(14)
_cell_length_b	5.67069(28)
_cell_length_c	5.69626(29)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume	128.195(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	0.00(23)	0	0	0.5	0.971(52)
K1	K+1	2	0.5	0	0.4845(31)	0.832(14)	0.83(14)
K1	Na+1	2	0.5	0	0.4845(31)	0.168(14)	0.83(14)
O1	O-2	2	0.5	0	0.0730(27)	1	0.41(23)
O2	O-2	4	0	0.2996(36)	0.2713(35)	1	0.41(23)

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	29.71	29.95	4.22	o
1	0	0	14.9	14.97	4.37	o
0	0	2	28.16	27.71	1.34	o
0	2	0	35.92	36.33	2.49	o
1	1	1	140.07	141.29	13.93	o
1	0	2	1.74	1.78	1.13	o
1	2	0	0.5	0.51	0.88	o
0	2	2	105.78	104.68	7.84	o
2	0	0	60.87	62.6	23.75	o
0	1	3	15.56	15.6	1.02	o
0	3	1	19.74	19.49	1.72	o
1	2	2	35.87	35.41	8.32	o
2	1	1	35.36	36.13	37.19	o
1	1	3	94.7	94.1	8.79	o
1	3	1	81.57	81.4	6.12	o
2	0	2	37.69	38.47	23.85	o
2	2	0	45.14	46.41	25.83	o
0	0	4	27.77	28.14	1.27	o
0	4	0	29.25	30.48	2.47	o
2	2	2	126.8	130.02	61.73	o
1	0	4	18.44	18.34	3.93	o
0	3	3	11.98	11.95	0.89	o
1	4	0	6.96	7.04	2.32	o
2	1	3	21.06	21.35	22.09	o
2	3	1	25.73	26.05	24.84	o
3	0	0	5.99	6.04	14.9	o
0	2	4	24.5	24.11	1.3	o
1	3	3	83.83	79.49	10.36	o
0	4	2	35.58	33.73	2.18	o
3	1	1	61.03	60.95	85.94	o
1	2	4	9.63	9.63	4.14	o
1	4	2	8.24	8.26	3.9	o
3	0	2	1.87	1.88	9.1	o
3	2	0	1.49	1.5	8.44	o
2	0	4	38.43	38.93	21.21	o
2	4	0	40.52	41.02	21.76	o
0	1	5	6.93	6.96	0.45	o
0	5	1	9.74	9.79	0.58	o
2	3	3	17.28	17.31	19.83	o
3	2	2	17.47	17.54	43.1	o
1	1	5	63.46	63.98	6.65	o
2	2	4	36.64	36.95	25.36	o
1	5	1	50.11	50.53	2.94	o
2	4	2	52.09	52.67	27.71	o
3	1	3	47.86	48.72	65.12	o
3	3	1	42.35	43.19	62.29	o
0	4	4	23.51	23.08	1.11	o
4	0	0	18.31	18	34.61	o
0	3	5	4.65	4.67	0.51	o
1	4	4	13.5	13.46	3.66	o
0	5	3	6.26	6.23	0.53	o
2	1	5	10.47	10.42	12.76	o
2	5	1	14.52	14.51	15.18	o
3	0	4	9.67	9.68	19.62	o
3	4	0	3.94	3.94	12.38	o
4	1	1	12.92	12.75	52.58	o
0	0	6	6.36	6.43	0.53	o
1	3	5	36.32	36.47	5.83	o
1	5	3	33.08	33.02	5.3	o
0	6	0	13.31	13.33	0.89	o
3	3	3	46.3	47.04	57.01	o
4	0	2	15.34	15.31	40.91	o
4	2	0	17.77	17.75	44.26	o


#End of data_NKN-11
