data_NKN-01
_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       
'Na0.07 K0.93 Nb O3'
_chemical_formula_sum
'K0.93 Na0.07 Nb1 O3'
_chemical_formula_weight
176.1436
_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 2.441
_refine_ls_goodness_of_fit_all 1.97
_refine_ls_number_parameters 27
_exptl_absorpt_coefficient_mu 8089.33
_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	3.98381(11)
_cell_length_b	5.68900(19)
_cell_length_c	5.70757(19)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 129.3557(70)
_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	0.0144(13)	0	0	0.5	0.3657289
K1	K+1	2	0.5	0	0.52090(76)	0.9994886	0.2402228
K1	Na+1	2	0.5	0	0.52090(76)	0.000511376	0.2402228
O1	O-2	2	0.5	0	0.0411(21)	1	0.8303656
O2	O-2	4	0	0.2711(23)	0.2645(20)	1	0.8303656

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	27.25	27.56	0.66	o
1	0	0	13.26	13.28	0.24	o
0	0	2	32.77	32.41	0.81	o
0	2	0	34.92	35.11	0.66	o
1	1	1	137.28	140.73	8.64	o
1	0	2	3.02	3.02	0.31	o
1	2	0	0.15	0.15	0.02	o
0	2	2	124.7	124.26	8.16	o
2	0	0	62.82	61.42	3.05	o
0	1	3	16.37	16.54	3.47	o
0	3	1	17.07	17.25	3.34	o
1	2	2	37.06	37.35	5.44	o
2	1	1	33.26	33.34	2.74	o
1	1	3	96.47	96.01	12.08	o
1	3	1	95.73	95.1	11.89	o
2	0	2	45.36	44.35	1.53	o
2	2	0	47.62	46.64	1.77	o
0	0	4	36.91	36.94	2.3	o
0	4	0	39.03	39.12	1.92	o
2	2	2	152.83	158.6	6.22	o
0	3	3	13.89	13.68	1.41	o
1	0	4	17.07	16.87	1.91	o
1	4	0	11.27	11.3	1.21	o
2	1	3	23.11	23.82	2.04	o
2	3	1	23.44	24.2	1.9	o
3	0	0	5.57	5.55	0.49	o
0	2	4	33.43	33.48	1.86	o
0	4	2	37.87	37.65	2.06	o
1	3	3	76.86	76.1	4.02	o
3	1	1	69.76	69.2	4.95	o
1	2	4	12.59	12.66	1.33	o
1	4	2	6.27	6.27	0.64	o
3	0	2	2.39	2.38	0.27	o
3	2	0	1.32	1.31	0.14	o
2	0	4	52.55	54.35	3.16	o
2	4	0	55.64	57.57	3.29	o
0	1	5	10.63	10.55	1.06	o
0	5	1	10.32	10.28	0.95	o
2	3	3	20.29	20.39	1.9	o
3	2	2	18.38	18.5	1.58	o
1	1	5	60.9	61.14	3.93	o
1	5	1	61.44	61.72	3.46	o
2	2	4	53.11	53.46	3.07	o
2	4	2	59.62	60.04	2.99	o
3	1	3	56.28	56.96	3.3	o
3	3	1	56.37	57.12	3.8	o


#End of data_NKN-01
