#------------------------------------------------------------------------------
#$Date: 2017-03-24 12:42:03 +0200 (Fri, 24 Mar 2017) $
#$Revision: 194477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/56/1545644.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1545644
loop_
_publ_author_name
'Sato, M.'
'Abo, J.'
'Jin, T.'
_publ_section_title
;
 Structure examination of NaLaNb2O7 synthesized by soft chemistry
;
_journal_name_full               'Solid State Ionics'
_journal_page_first              285
_journal_page_last               293
_journal_paper_doi               10.1016/0167-2738(92)90160-Q
_journal_volume                  57
_journal_year                    1992
_chemical_formula_sum            'La Na Nb2 O7'
_chemical_formula_weight         459.704
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   3.9022(1)
_cell_length_b                   3.9022(1)
_cell_length_c                   21.1826(8)
_cell_volume                     322.551(17)
_diffrn_ambient_temperature      573
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_crystal_density_diffrn    4.667
_pd_proc_ls_prof_R_factor        0.0852
_pd_proc_ls_prof_wR_factor       0.1199
_refine_ls_number_parameters     27
_refine_ls_number_reflns         147
_refine_ls_R_Fsqd_factor         0.0240
_refine_ls_R_I_factor            0.0423
_cod_data_source_file            Solid-State-Ionics-1992-57-285-293-1.cif
_cod_data_source_block           NaLaNb2O7
_cod_original_cell_volume        322.55(2)
_cod_original_formula_sum        'Na La Nb2 O7'
_cod_database_code               1545644
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,-z
6 y,x,-z
7 -x,y,-z
8 -y,-x,-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -x,y,z
14 -y,-x,z
15 x,-y,z
16 y,x,z
17 1/2+x,1/2+y,1/2+z
18 1/2-y,1/2+x,1/2+z
19 1/2-x,1/2-y,1/2+z
20 1/2+y,1/2-x,1/2+z
21 1/2+x,1/2-y,1/2-z
22 1/2+y,1/2+x,1/2-z
23 1/2-x,1/2+y,1/2-z
24 1/2-y,1/2-x,1/2-z
25 1/2-x,1/2-y,1/2-z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2+y,1/2-z
28 1/2-y,1/2+x,1/2-z
29 1/2-x,1/2+y,1/2+z
30 1/2-y,1/2-x,1/2+z
31 1/2+x,1/2-y,1/2+z
32 1/2+y,1/2+x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La Uiso 0.00000 0.00000 0.00000 0.914 0.014(3) . . . .
Nb Nb Uiso 0.00000 0.00000 0.3932(2) 1.000 0.019(3) . . . .
O1 O Uiso 0.00000 0.50000 0.50000 1.000 0.029(18) . . . .
O2 O Uiso 0.00000 0.50000 0.0889(11) 1.000 0.043(10) . . . .
O3 O Uiso 0.00000 0.00000 0.3109(15) 1.000 0.049(13) . . . .
Na Na Uiso 0.00000 0.50000 0.25000 0.630 0.12(2) . . . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 La O2 92.0(5) . . 1_545 yes
O2 La O2 61.2(3) . . 2_555 yes
O2 La O2 61.2(3) . . 2_655 yes
O2 La O2 180.00 . . 5_555 yes
O2 La O2 88.0(5) . . 5_565 yes
O2 La O2 118.8(3) . . 6_455 yes
O2 La O2 118.8(3) . . 6_555 yes
O2 La O2 61.2(3) 1_545 . 2_555 yes
O2 La O2 61.2(3) 1_545 . 2_655 yes
O2 La O2 88.0(5) 1_545 . 5_555 yes
O2 La O2 180.00 1_545 . 5_565 yes
O2 La O2 118.8(3) 1_545 . 6_455 yes
O2 La O2 118.8(3) 1_545 . 6_555 yes
O2 La O2 92.0(5) 2_555 . 2_655 yes
O2 La O2 118.8(3) 2_555 . 5_555 yes
O2 La O2 118.8(3) 2_555 . 5_565 yes
O2 La O2 88.0(5) 2_555 . 6_455 yes
O2 La O2 180.00 2_555 . 6_555 yes
O2 La O2 118.8(3) 2_655 . 5_555 yes
O2 La O2 118.8(3) 2_655 . 5_565 yes
O2 La O2 180.00 2_655 . 6_455 yes
O2 La O2 88.0(5) 2_655 . 6_555 yes
O2 La O2 92.0(5) 5_555 . 5_565 yes
O2 La O2 61.2(3) 5_555 . 6_455 yes
O2 La O2 61.2(3) 5_555 . 6_555 yes
O2 La O2 61.2(3) 5_565 . 6_455 yes
O2 La O2 61.2(3) 5_565 . 6_555 yes
O2 La O2 92.0(5) 6_455 . 6_555 yes
La O2 La 92.0(7) . . 1_565 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La O2 2.712(16) . . yes
La O2 2.712(16) . 1_545 yes
La O2 2.712(16) . 2_555 yes
La O2 2.712(16) . 2_655 yes
La O2 2.712(16) . 5_555 yes
La O2 2.712(16) . 5_565 yes
La O2 2.712(16) . 6_455 yes
La O2 2.712(16) . 6_555 yes
Nb O3 1.74(3) . . yes
