data_NKN-10
_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
4.5380
_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 1.277
_refine_ls_goodness_of_fit_all 2.12
_refine_ls_number_parameters 46
_exptl_absorpt_coefficient_mu 7773
_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	3.970162(95)
_cell_length_b	5.67111(19)
_cell_length_c	5.69467(19)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 128.2169(68)
_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	0.000(59)	0	0	0.5	1.060(31)
K1	K+1	2	0.5	0	0.4895(27)	0.7016(78)	1.048(78)
K1	Na+1	2	0.5	0	0.4895(27)	0.2984(78)	1.048(78)
O1	O-2	2	0.5	0	0.0634(20)	1	1.16(18)
O2	O-2	4	0	0.2928(29)	0.2649(26)	1	1.16(18)

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	64.83	65.57	5.27	o
1	0	0	32.74	32.72	6.96	o
0	0	2	57.38	56.14	8.91	o
0	2	0	69.15	70.24	12.28	o
1	1	1	270.04	272.84	47.96	o
1	0	2	3.32	3.4	2.32	o
1	2	0	1.47	1.49	2.09	o
0	2	2	216.14	215.88	6.06	o
2	0	0	118.68	120.4	38.21	o
0	1	3	33.48	33.68	2.43	o
0	3	1	40.81	40.18	4.3	o
1	2	2	76.5	75.35	13.07	o
2	1	1	74.89	75.91	65.96	o
1	1	3	184.42	182.54	11.2	o
1	3	1	164.01	163	5.79	o
2	0	2	76.49	77.47	40.59	o
2	2	0	87.25	89.03	42.42	o
0	0	4	57.84	58.69	3.15	o
0	4	0	58.94	61.82	6.19	o
2	2	2	250.69	255.31	100.46	o
1	0	4	34.47	33.91	6.33	o
0	3	3	24.18	23.84	2.17	o
1	4	0	17.67	17.91	3.71	o
2	1	3	44.93	45.69	43.24	o
2	3	1	52.68	53.69	46.56	o
3	0	0	12.56	12.6	28.84	o
0	2	4	49.98	49.52	3.47	o
1	3	3	147.7	139.61	18.53	o
0	4	2	66.29	62.66	5.64	o
3	1	1	117.39	116.45	151.29	o
1	2	4	17.78	17.6	7.23	o
1	4	2	16.18	15.98	6.96	o
3	0	2	4.7	4.66	20.44	o
3	2	0	4.23	4.21	19.87	o
2	0	4	77.55	78.77	37.88	o
2	4	0	79.16	80.79	38.91	o
0	1	5	14.25	14.29	0.69	o
0	5	1	19.57	19.63	1.43	o
2	3	3	34.66	34.69	36.83	o
3	2	2	36.26	36.28	82.24	o
1	1	5	112.96	114.99	8.78	o
2	2	4	74.13	75.25	44.44	o
1	5	1	92.75	94.15	3.63	o
2	4	2	95.69	97.21	43.24	o
3	1	3	90.92	92.95	112.72	o
3	3	1	83.15	85.58	110.52	o
0	4	4	49.1	47.98	1.91	o
4	0	0	32.47	31.59	60.44	o
0	3	5	10.29	10.34	0.78	o
1	4	4	27.52	27.44	6.02	o
0	5	3	12.85	12.81	1.18	o
2	1	5	21.56	21.5	24.55	o
2	5	1	28.85	29.19	27.73	o
3	0	4	17.48	17.73	35.48	o
3	4	0	9.94	10.06	26.54	o
4	1	1	26.53	26.23	100.92	o
0	0	6	12.36	12.6	0.74	o
1	3	5	71.62	72.05	9.74	o
1	5	3	65.04	64.96	8.31	o
0	6	0	22.26	22.3	1.84	o
3	3	3	78.65	80.08	97.21	o
4	0	2	30.14	29.95	74.68	o
4	2	0	33.13	32.94	78.42	o

#End of data_NKN-10
