#------------------------------------------------------------------------------
#$Date: 2016-03-21 05:33:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178484 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/05/4030513.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_4030513
loop_
_publ_author_name
'Bayi, F.'
'Pourroy, G.'
'Poix, P.'
_publ_section_title
;
 Stability domain of AxVxNi1-xO4xF2(1-x) phases (A = Ta, Nb)
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              325
_journal_page_last               335
_journal_volume                  30
_journal_year                    1993
_chemical_formula_sum            'F0.2 Nb0.9 Ni0.1 O3.6 V0.9'
_chemical_formula_weight         196.73
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.6784(2)
_cell_length_b                   4.6784(2)
_cell_length_c                   3.0351(2)
_cell_volume                     66.431(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CoK\a
_diffrn_radiation_wavelength     1.78897
_exptl_crystal_density_diffrn    4.918
_pd_proc_ls_prof_R_factor        0.255
_pd_proc_ls_prof_wR_expected     0.1849
_pd_proc_ls_prof_wR_factor       0.205
_refine_ls_number_reflns         15
_refine_ls_R_I_factor            0.0176
_cod_data_source_file            EJSSIC-1993-30-325-335.cif
_cod_data_source_block           AxVx
_cod_original_cell_volume        66.431(7)
_cod_database_code               4030513
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,1/2+x,1/2+z
3 -x,-y,z
4 1/2+y,1/2-x,1/2+z
5 1/2+x,1/2-y,1/2-z
6 y,x,-z
7 1/2-x,1/2+y,1/2-z
8 -y,-x,-z
9 -x,-y,-z
10 1/2+y,1/2-x,1/2-z
11 x,y,-z
12 1/2-y,1/2+x,1/2-z
13 1/2-x,1/2+y,1/2+z
14 -y,-x,z
15 1/2+x,1/2-y,1/2+z
16 y,x,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
Ni Ni Uiso 0.00000 0.00000 0.00000 0.050 0.0071(9)
F F Uiso 0.3007(7) 0.3007(7) 0.00000 0.050 0.0151(19)
Nb Nb Uiso 0.00000 0.00000 0.00000 0.450 0.0071(9)
V V Uiso 0.00000 0.00000 0.00000 0.450 0.0071(9)
O O Uiso 0.3007(7) 0.3007(7) 0.00000 0.900 0.0151(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb 0.0644 3.2182 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
O O 0.0635 0.0442 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
V V -0.4612 2.6826 'S.Brennan & P.L.Cowan (1992).Rev.Sci.Instr.,63,650'
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_3
_geom_angle_publ_flag
F Ni F 90.00(11) . 2_544 yes
F Ni F 90.00(11) . 2_545 yes
F Ni F 180.00 . 3_555 yes
F Ni F 90.00(11) . 4_454 yes
F Ni F 90.00(11) . 4_455 yes
F Ni F 98.02(10) 2_544 2_545 yes
F Ni F 90.00(11) 2_544 3_555 yes
F Ni F 81.98(10) 2_544 4_454 yes
F Ni F 180.00 2_544 4_455 yes
F Ni F 90.00(11) 2_545 3_555 yes
F Ni F 180.00 2_545 4_454 yes
F Ni F 81.98(10) 2_545 4_455 yes
F Ni F 90.00(11) 3_555 4_454 yes
F Ni F 90.00(11) 3_555 4_455 yes
F Ni F 98.02(10) 4_454 4_455 yes
Ni F Ni 130.99(7) . 2_554 yes
Ni F Ni 130.99(7) . 2_555 yes
Ni F Ni 98.02(14) 2_554 2_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nb O 1.990(3) . yes
Ni F 2.010(2) 2_544 yes
Ni F 2.010(2) 2_545 yes
Ni F 1.990(3) . yes
Ni F 2.010(2) 4_454 yes
Ni F 2.010(2) 4_455 yes
Ni F 1.990(3) 3_555 yes
V O 1.990(3) . yes
