data_NKN-13
_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
4.54863
_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 1.285
_refine_ls_goodness_of_fit_all 1.49
_refine_ls_number_parameters 47
_exptl_absorpt_coefficient_mu 6734.99
_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	3.96136(46)
_cell_length_b	5.65428(76)
_cell_length_c	5.68474(86)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume	127.824(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	0.0173(33)	0	0	0.5	1.032(89)
K1	K+1	2	0.5	0	0.5065(81)	0.760(22)	1.22(30)
K1	Na+1	2	0.5	0	0.504(34)		0.240(22)	1.22(30)
O1	O-2	2	0.5	0	0.005(79)	1	1
O2	O-2	4	0	0.2509(45)	0.3224(39)	1	1

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	10.9	10.8	2.61	o
1	0	0	5.42	5.49	20.91	o
0	2	0	10.97	10.89	6.68	o
0	0	2	14.53	14.72	11.2	o
1	1	1	43.8	44.27	85.97	o
1	2	0	0.1	0.1	2.52	o
1	0	2	1.88	1.88	8.62	o
0	2	2	37.15	37.16	10.73	o
2	0	0	20.51	22.02	131.56	o
0	3	1	6.44	6.5	3.7	o
0	1	3	6.43	6.47	6	o
1	2	2	10.29	10.37	36.46	o
2	1	1	12.82	13.35	199.11	o
1	3	1	28.28	28.72	46.26	o
1	1	3	28.19	28.14	36.57	o
2	2	0	14.08	14.04	126.53	o
2	0	2	17.09	17.2	137.31	o
0	4	0	12.09	12.42	4.48	o
0	0	4	8.24	8.5	7.07	o
2	2	2	43.06	43.28	288.39	o
1	4	0	4.41	4.43	16.03	o
0	3	3	4.45	4.47	3.04	o
1	0	4	1.86	1.86	9.13	o
2	3	1	8.7	8.71	133.11	o
2	1	3	8.69	8.69	132.46	o
3	0	0	2.16	2.2	74.62	o
0	4	2	11.67	11.52	3.54	o
1	3	3	19.81	19.34	43.71	o
0	2	4	15.59	15.23	7.19	o
3	1	1	19.4	19.75	426.75	o
1	4	2	2.48	2.47	15.16	o
1	2	4	5.37	5.36	23.01	o
3	2	0	0.57	0.58	43.83	o
3	0	2	1.22	1.24	59.83	o
2	4	0	15.99	16.16	115.18	o
2	0	4	11.26	11.23	94.17	o
0	5	1	3.23	3.24	0.69	o
0	1	5	3.19	3.19	2.27	o
2	3	3	6.4	6.38	99.47	o
3	2	2	5.21	5.23	188.56	o
1	5	1	14.59	15.08	28.78	o
2	4	2	16.75	16.85	140.67	o
1	1	5	14.41	14.42	17.63	o
2	2	4	21.9	21.75	148.11	o
3	3	1	14.25	14.15	299.19	o
3	1	3	14.21	14.23	302.27	o
0	4	4	8.36	8.19	0.88	o
4	0	0	5.64	5.58	159.38	o
0	5	3	2.38	2.37	1.07	o
1	4	4	2.32	2.29	11.83	o
2	5	1	4.84	4.78	74.54	o
0	3	5	2.39	2.36	1.87	o
2	1	5	4.8	4.75	73.21	o
3	4	0	2.38	2.36	80.01	o
3	0	4	1.14	1.14	50.82	o
4	1	1	4.71	4.71	265.74	o
0	6	0	2.77	2.78	0.75	o
1	5	3	10.93	10.83	25.24	o
1	3	5	10.92	10.86	23.45	o
0	0	6	4.85	4.84	3.31	o
3	3	3	10.93	10.97	238.15	o
4	2	0	5.38	5.39	201.46	o
4	0	2	6.2	6.21	215.59	o


#End of data_NKN-13
