data_NKN-02
_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       
'Na0.097K 0.903 Nb O3'
_chemical_formula_sum
'K0.903 Na0.097 Nb1 O3'
_chemical_formula_weight
175.8085
_symmetry_cell_setting
'orthorhombic'
_exptl_crystal_density_diffrn
4.517
_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 2.293
_refine_ls_goodness_of_fit_all 3.05
_refine_ls_number_parameters 27
_exptl_absorpt_coefficient_mu 8063.03
_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	3.981973(80)
_cell_length_b	5.68731(14)
_cell_length_c	5.70733(14)
_cell_angle_alpha	90
_cell_angle_beta	90
_cell_angle_gamma	90
_cell_volume 129.2522(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	0.02133(63)	0	0	0.5	0.624(21)
K1	K+1	2	0.5	0	0.4923(18) 	0.8745(69)	0.957(56)
K1	Na+1	2	0.5	0	0.4923(18) 	0.1255(69)	0.957(56)
O1	O-2	2	0.5	0	-0.0471(20)	0.962(11)	1.08(12)
O2	O-2	4	0	0.2285(30)	0.2300(26)	0.9511(69)	1.08(12)

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      102.59      102.74     38.97 o
   1   0   0       50.86       50.17    102.62 o
   0   0   2      116.19      115.42      0.74 o
   0   2   0      123.85      124.55      0.69 o
   1   1   1      493.17      503.60      4.72 o
   1   0   2       10.53       10.52      1.02 o
   1   2   0        0.80        0.79      0.06 o
   0   2   2      446.15      448.24     10.75 o
   2   0   0      226.39      223.35     22.36 o
   0   1   3       58.15       58.48    106.54 o
   0   3   1       65.49       65.72    128.10 o
   1   2   2      139.85      139.78    275.58 o
   2   1   1      128.80      127.28    169.26 o
   1   1   3      352.95      354.63     23.28 o
   1   3   1      337.05      338.66     24.64 o
   2   0   2      161.01      159.48      2.26 o
   2   2   0      168.72      167.24      7.60 o
   0   0   4      130.61      129.81     27.21 o
   0   4   0      139.12      138.44     27.05 o
   2   2   2      546.08      565.35    143.29 o
   0   3   3       49.78       49.02     15.57 o
   1   0   4       60.91       60.18     21.55 o
   1   4   0       44.71       44.58     20.43 o
   2   1   3       84.95       86.65     35.60 o
   2   3   1       92.77       94.70     32.06 o
   3   0   0       22.65       22.42      0.63 o
   0   2   4      117.65      117.77     13.68 o
   0   4   2      131.70      131.16     16.60 o
   1   3   3      281.75      279.60     39.77 o
   3   1   1      248.20      246.67     94.62 o
   1   2   4       43.56       43.64      2.48 o
   1   4   2       24.16       24.10      1.07 o
   3   0   2        9.70        9.67      1.55 o
   3   2   0        6.28        6.27      1.01 o
   2   0   4      185.82      191.38    275.75 o
   2   4   0      197.52      203.18    290.24 o
   0   1   5       34.30       34.10      4.45 o
   0   5   1       40.45       40.23      8.94 o
   2   3   3       75.10       74.92     30.86 o
   3   2   2       73.88       73.81     39.07 o
   1   1   5      230.34      230.42    287.24 o
   1   5   1      213.65      214.35    212.07 o
   2   2   4      186.20      187.66    101.43 o
   2   4   2      206.33      208.17     75.87 o
   3   1   3      202.83      205.46     76.78 o
   3   3   1      196.56      199.22     81.22 o
   0   4   4      143.88      142.50     22.30 o
   4   0   0       75.54       74.89      7.32 o
   0   3   5       23.98       24.07      6.11 o
   0   5   3       26.58       26.70      7.34 o
   1   4   4       70.99       71.35     20.06 o
   2   1   5       54.55       54.97     16.75 o
   2   5   1       62.98       63.57     20.83 o
   3   0   4       35.07       35.41     11.60 o
   3   4   0       26.63       26.85      8.45 o
   4   1   1       53.87       53.99     11.22 o
   0   0   6       35.80       35.61     15.22 o
   1   3   5      176.94      175.33     88.56 o
   0   6   0       46.90       46.43     25.47 o
   1   5   3      169.56      167.78     93.72 o
   3   3   3      176.99      177.47    121.40 o
   4   0   2       77.41       77.31     30.47 o
   4   2   0       80.12       80.05     29.90 o


#End of data_NKN-02
