data_NKN-08
_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       
'Na0.25 K0.75 Nb O3'
_chemical_formula_sum
'K0.75 Na0.25 Nb1 O3'
_chemical_formula_weight
176.056
_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 1.604
_refine_ls_goodness_of_fit_all 1.24
_refine_ls_number_parameters 26
_exptl_absorpt_coefficient_mu 7873.07
_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	3.970626(88)
_cell_length_b	5.67573(17)
_cell_length_c	5.69855(17)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 128.4237(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	0.0(16)	0	0	0.5	0.760(27)
K1	K+1	2	0.5	0	0.5037(31)	0.7549(64) 	0.957(50)
K1	Na+1	2	0.5	0	0.5037(31)	0.2450(64)	0.957(50)
O1	O-2	2	0.5	0	0.0632(16)	1	1.04(14)
O2	O-2	4	0	0.2641(36)	0.2711(32)	1	1.04(14)

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	19.13	18.81	6.42	o
1	0	0	9.8	9.61	8.64	o
0	0	2	18.42	17.95	5.3	o
0	2	0	20.04	19.99	9.05	o
1	1	1	82.39	82.78	30.45	o
1	0	2	1.92	1.95	3.57	o
1	2	0	0.23	0.23	2.2	o
0	2	2	71.9	72.32	8.03	o
2	0	0	37.44	38.02	52.5	o
0	1	3	9.43	9.47	6.13	o
0	3	1	11.68	11.52	10.83	o
1	2	2	26.01	25.6	24.58	o
2	1	1	23.37	23.27	99.95	o
1	1	3	60.75	59.91	23.62	o
1	3	1	53.44	52.78	21.93	o
2	0	2	25.16	25.64	63.78	o
2	2	0	26.68	27.35	64.18	o
0	0	4	19.16	19.38	7.33	o
0	4	0	22.13	22.65	16.91	o
2	2	2	85.12	89.55	150.92	o
1	0	4	10.59	10.63	8.4	o
0	3	3	7.39	7.42	5.22	o
1	4	0	8.1	8.27	4.46	o
2	1	3	13.7	14.24	76.64	o
2	3	1	16.29	16.97	81.51	o
3	0	0	4.15	4.15	51.76	o
0	2	4	16.73	17.14	6.76	o
0	4	2	18.88	18.97	8.68	o
1	3	3	45.38	45.54	30.88	o
3	1	1	38.76	39.39	265.78	o
1	2	4	7.05	7.14	12.63	o
1	4	2	4.05	4.1	10.26	o
3	0	2	1.91	1.94	40.53	o
3	2	0	1.31	1.33	35.75	o
2	0	4	26.45	27.45	64.63	o
2	4	0	30.2	31.39	68.76	o
0	1	5	4.33	4.39	1.12	o
0	5	1	6.41	6.48	3.25	o
2	3	3	11.17	11.24	64.91	o
3	2	2	13.2	13.28	157.72	o
1	1	5	37.53	38.5	21.84	o
1	5	1	30.53	31.74	24.32	o
2	2	4	25.72	26.81	75.39	o
2	4	2	28.64	29.92	67.67	o
3	1	3	31.86	33.39	204.58	o
3	3	1	29	30.4	199.72	o
0	4	4	19.62	19.6	3.19	o
4	0	0	11.2	11.13	117.62	o
0	3	5	3.1	3.14	1.64	o
1	4	4	11.59	11.79	9.11	o
0	5	3	3.98	4.05	2.93	o
2	1	5	6.92	7.06	45.99	o
2	5	1	9.93	10.17	51.46	o
3	0	4	5.87	6	66.05	o
3	4	0	4.71	4.76	58.41	o
4	1	1	9.51	9.47	198.6	o
0	0	6	4.8	4.87	1.75	o
1	3	5	27.29	27.63	15.21	o
1	5	3	24.22	24.53	11.28	o
0	6	0	6.04	6.12	4.06	o
3	3	3	26.22	26.87	179.17	o
4	0	2	10.94	11.07	147.2	o
4	2	0	11.39	11.54	150.49	o


#End of data_NKN-08
