data_NKN-07
_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       
'Na0.24 K0.76 Nb O3'
_chemical_formula_sum
'K0.73 Na0.27 Nb1 O3'
_chemical_formula_weight
176.17
_symmetry_cell_setting
'orthorhombic'
_exptl_crystal_density_diffrn
4.552
_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 1.523
_refine_ls_goodness_of_fit_all 1.25
_refine_ls_number_parameters 27
_exptl_absorpt_coefficient_mu 7883
_reflns_number_total 63

_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  3.97304(11)
_cell_length_b  5.67576(20)
_cell_length_c  5.69703(19)
_cell_angle_alpha 90
_cell_angle_beta  90
_cell_angle_gamma 90
_cell_volume 128.4565(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_U_iso_or_equiv
Nb1 Nb+5   4 0.00(82) 0 0 0.5 0.630093
K1 K+1   2 0.5 0 0.4969(22) 0.7619(52) 1.025859
K1 Na+1   2 0.5 0 0.4969(22) 0.2381(52) 1.025859
O1 O-2   2 0.5 0 -0.0327(32) 1 1.106483
O2 O-2   4 0 0.2505(23) 0.2223(20) 1 1.106483

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	26.55	26.11	4.65	o
1	0	0	13.36	12.91	9.55	o
0	2	0	27.2	27.31	22.25	o
0	0	2	27.54	27.66	22.72	o
1	1	1	109.28	110	85.15	o
1	2	0	0.33	0.33	2.02	o
1	0	2	1.97	1.99	2.69	o
0	2	2	101.46	103.16	94.06	o
2	0	0	51.24	51.91	53.83	o
0	3	1	16.7	16.53	7.76	o
0	1	3	15.8	15.64	7.4	o
1	2	2	33.11	32.76	13.53	o
2	1	1	33.04	32.79	87.77	o
1	3	1	74.42	75.1	12.22	o
1	1	3	77.27	77.96	13.28	o
2	2	0	36.76	37.01	56.5	o
2	0	2	37.06	37.31	56.53	o
0	4	0	31.12	31.66	17.91	o
0	0	4	28.46	28.96	16.47	o
2	2	2	120.48	125.66	142.48	o
0	3	3	11.44	11.32	7.8	o
1	4	0	12.05	11.96	4.41	o
1	0	4	11.58	11.5	4.37	o
2	3	1	23.85	23.97	71.26	o
2	1	3	22.8	22.91	70.01	o
3	0	0	5.94	5.92	47.16	o
0	4	2	27.23	28.13	7.22	o
0	2	4	27.77	28.68	7.39	o
1	3	3	55.81	57.44	20.18	o
3	1	1	53.48	53.75	236.19	o
1	4	2	5.26	5.29	9.03	o
1	2	4	8.5	8.54	10.15	o
3	2	0	2.07	2.06	34.88	o
3	0	2	2.63	2.61	37.34	o
2	4	0	42.71	43.74	60.45	o
2	0	4	39.34	40.29	57.99	o
0	5	1	9.19	9.24	3.31	o
0	1	5	8.18	8.23	2.99	o
2	3	3	17.53	17.68	60.89	o
3	2	2	18.09	18.17	143.32	o
1	5	1	41.75	43.24	14.11	o
1	1	5	44.98	46.59	16.56	o
2	4	2	41.7	43.07	57.92	o
2	2	4	42.42	43.82	57.75	o
3	3	1	41.33	42.8	179.42	o
3	1	3	42.45	43.96	180.87	o
0	4	4	29.8	29.65	4.4	o
4	0	0	15.7	15.62	109.62	o
0	5	3	7.1	7.15	4.6	o
0	3	5	6.62	6.67	4.29	o
1	4	4	14.27	14.4	6.74	o
2	5	1	14.58	14.81	47.35	o
2	1	5	13.12	13.32	45.27	o
3	4	0	7.29	7.4	56.26	o
3	0	4	7.06	7.17	55.39	o
4	1	1	14.38	14.38	192.89	o
0	6	0	8.33	8.48	4.65	o
0	0	6	8.72	8.88	4.9	o
1	5	3	34.3	34.94	12.87	o
1	3	5	35.82	36.49	13.21	o
3	3	3	33.8	34.74	156.48	o
4	2	0	16.32	16.54	140.35	o
4	0	2	16.4	16.63	140.68	o



#End of data_NKN-07
