data_NKN-06
_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       
'Na0.23 K0.77 Nb O3'
_chemical_formula_sum
'K0.77 Na0.23 Nb1 O3'
_chemical_formula_weight
176.3225
_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 1.842
_refine_ls_goodness_of_fit_all 2.81
_refine_ls_number_parameters 26
_exptl_absorpt_coefficient_mu 7853.6
_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	3.972623(59)
_cell_length_b	5.68015(10)
_cell_length_c	5.70370(10)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 128.7045(64)
_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	0.0121(11)	0	0	0.5	0.632(17)
K1	K+1	2	0.5	0	0.4880(18)	0.7714(51)	0.864(52)
K1	Na+1	2	0.5	0	0.4880(18)	0.2285(51)	0.864(52)
O1	O-2	2	0.5	0	-0.0466(16)	1	1.534(99)
O2	O-2	4	0	0.2306(26)	0.2286(22)	1	1.534(99)

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	136.8	138.4	2.32	o
1	0	0	67.76	67.84	1.62	o
0	0	2	139.4	133.68	1.7	o
0	2	0	144.64	149.53	3.05	o
1	1	1	568.2	591.3	17.1	o
1	0	2	5.5	14.04	1.04	o
1	2	0	2.06	2.07	0.05	o
0	2	2	522.76	508.98	29.77	o
2	0	0	259.38	257.39	7.58	o
0	1	3	81.56	75.55	2.6	o
0	3	1	84.96	81.51	1.68	o
1	2	2	171.78	170.62	4.04	o
2	1	1	162.44	160.4	2.82	o
1	1	3	394.51	409.17	6.22	o
1	3	1	389.43	389.29	5.91	o
2	0	2	187.36	186.12	2.69	o
2	2	0	192.41	191.92	2.95	o
0	0	4	153.23	146.77	4.85	o
0	4	0	153.38	166.09	6.78	o
2	2	2	609.02	616.8	37.01	o
1	0	4	68.78	67.61	2.09	o
0	3	3	60.6	59.39	1.58	o
1	4	0	55.29	56.74	1.09	o
2	1	3	112.57	106.06	2.84	o
2	3	1	115.53	115.11	3.14	o
3	0	0	27.49	27.22	0.57	o
0	2	4	138.11	137.45	3.12	o
0	4	2	147.44	138.5	3.2	o
1	3	3	292.41	298.91	7.49	o
3	1	1	271.87	267.82	6.63	o
1	2	4	34.91	53.18	2.95	o
1	4	2	28.48	32.68	1.46	o
3	0	2	11.28	13.57	0.71	o
3	2	0	10.2	10.06	0.51	o
2	0	4	206.91	203.05	11.3	o
2	4	0	207.73	214.9	13.13	o
0	1	5	44.48	40.16	1.61	o
0	5	1	46.53	47.33	1.69	o
2	3	3	88.57	87.2	3.43	o
3	2	2	85.23	84.93	2.77	o
1	1	5	228.59	255.33	17.23	o
1	5	1	223.8	233.93	21.94	o
2	2	4	209.79	209.67	19.73	o
2	4	2	222.44	227.6	20.85	o
3	1	3	212.88	221.45	18.75	o
3	3	1	211.28	214.88	16.51	o
0	4	4	153.81	140.55	2.11	o
4	0	0	75.02	73.39	1.78	o
0	3	5	34.13	28.07	1.15	o
1	4	4	76.13	76.37	1.31	o
0	5	3	34.94	30.49	0.76	o
2	1	5	68.25	62.07	1.38	o
2	5	1	70.54	73.59	1.41	o
3	0	4	37.33	38.43	1.05	o
3	4	0	31.17	31.96	1	o
4	1	1	61.86	60.93	2.25	o
0	0	6	40.83	41.19	1.32	o
1	3	5	181.08	181.4	5.37	o
1	5	3	179.1	173.33	4.54	o
0	6	0	47.81	47.8	1.23	o
3	3	3	172.59	188.67	5.52	o
4	0	2	80.6	78.66	2.45	o
4	2	0	82.11	80.86	2.62	o


#End of data_NKN-06
