#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008100.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_2008100
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  17
_journal_page_last  19
_publ_section_title
;
BaNb~4-x~Ti~x~O~6~, x = 0.53(2).
;
loop_
_publ_author_name
  'Svensson, Gunnar'
  'Eriksson, Lars'
_chemical_formula_sum  'Ba Nb3.47 O6 Ti0.53'
_chemical_formula_structural  'Ba Nb3.47 O6 Ti0.53'
_chemical_formula_weight  581.12
_symmetry_cell_setting  'Tetragonal'
_symmetry_space_group_name_H-M  'P 4/m m m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-y, x, -z'
  'y, -x, -z'
  '-x, y, -z'
  'x, -y, -z'
  'y, x, -z'
  '-y, -x, -z'
  '-x, -y, -z'
  'x, y, -z'
  'y, -x, z'
  '-y, x, z'
  'x, -y, z'
  '-x, y, z'
  '-y, -x, z'
  'y, x, z'
_cell_length_a  4.1662(3)
_cell_length_b  4.1662(3)
_cell_length_c  8.2085(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  142.48(2)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  6.773
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ba 0 0 0 0.0066(2) Uani d S 1 . Ba
  Nb1 0 1/2 1/2 0.0041(2) Uani d SP 0.957(8) . Nb
  Ti1 0 1/2 1/2 0.0041(2) Uani d SP 0.043(8) . Ti
  Nb2 1/2 1/2 0.2530(8) 0.0037(5) Uani d SP 0.776(8) . Nb
  Ti2 1/2 1/2 0.240(6) 0.0037(5) Uani d SP 0.224(8) . Ti
  O1 0 0 1/2 0.0058(13) Uani d S 1 . O
  O2 1/2 0 0.2437(5) 0.0068(6) Uani d S 1 . O
  O3 1/2 1/2 0 0.011(2) Uani d S 1 . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ba 0.0069(2) 0.0069(2) 0.0059(3) 0 0 0
  Nb1 0.0051(3) 0.0037(3) 0.0035(3) 0 0 0
  Ti1 0.0051(3) 0.0037(3) 0.0035(3) 0 0 0
  Nb2 0.0037(3) 0.0037(3) 0.0039(13) 0 0 0
  Ti2 0.0037(3) 0.0037(3) 0.0039(13) 0 0 0
  O1 0.006(2) 0.006(2) 0.006(3) 0 0 0
  O2 0.009(2) 0.007(2) 0.0047(14) 0 0 0
  O3 0.011(2) 0.011(2) 0.011(4) 0 0 0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ba O2 . 2.888(3) yes
  Ba O2 11_565 2.888(3) ?
  Ba O2 3_545 2.888(3) ?
  Ba O2 9 2.888(3) ?
  Ba O2 11 2.888(3) ?
  Ba O2 3 2.888(3) ?
  Ba O2 9_655 2.888(3) ?
  Ba O2 1_455 2.888(3) ?
  Ba O3 1_445 2.9459(2) ?
  Ba O3 . 2.9459(2) yes
  Ba O3 1_455 2.9459(2) ?
  Ba O3 1_545 2.9459(2) ?
  Nb1 O1 1_565 2.08310(10)
  ?
  Nb1 O1 . 2.08310(10)
  yes
  Nb1 O2 11_565 2.104(4) yes
  Nb1 O2 3_556 2.104(4) ?
  Nb1 Nb2 1_455 2.907(4) ?
  Nb1 Nb2 9_666 2.907(4) ?
  Nb1 Nb2 . 2.907(4) yes
  Nb1 Nb2 9_566 2.907(4) ?
  Nb1 Nb1 3_556 2.9459(2) yes
  Nb1 Nb1 3_666 2.9459(2) ?
  Nb1 Ti1 3_556 2.9459(2) yes
  Nb1 Ti1 3_666 2.9459(2) ?
  Ti1 O1 1_565 2.08310(10)
  ?
  Ti1 O1 . 2.08310(10)
  yes
  Ti1 O2 11_565 2.104(4) yes
  Ti1 O2 3_556 2.104(4) ?
  Ti1 Nb2 1_455 2.907(4) ?
  Ti1 Nb2 9_666 2.907(4) ?
  Ti1 Nb2 . 2.907(4) yes
  Ti1 Nb2 9_566 2.907(4) ?
  Ti1 Nb1 3_556 2.9459(2) ?
  Ti1 Nb1 3_666 2.9459(2) ?
  Ti1 Ti1 3_556 2.9459(2) yes
  Ti1 Ti1 3_666 2.9459(2) ?
  Nb2 O3 . 2.077(6) yes
  Nb2 O2 11_565 2.0845(3) ?
  Nb2 O2 . 2.0845(3) yes
  Nb2 O2 11_665 2.0845(3) ?
  Nb2 O2 1_565 2.0845(3) ?
  Nb2 Ti1 3_666 2.907(4) ?
  Nb2 Ti1 1_655 2.907(4) ?
  Nb2 Nb1 3_666 2.907(4) ?
  Nb2 Nb1 1_655 2.907(4) ?
  Nb2 Nb1 3_656 2.907(4) ?
  Ti2 O3 . 1.97(5) yes
  Ti2 O2 11_665 2.0834(8) ?
  Ti2 O2 11_565 2.0834(8) ?
  Ti2 O2 1_565 2.0834(8) ?
  Ti2 O2 . 2.0834(8) yes
  Ti2 Ti1 3_666 2.98(4) yes
  Ti2 Ti1 1_655 2.98(4) ?
  Ti2 Nb1 3_666 2.98(4) y
  Ti2 Nb1 1_655 2.98(4) ?
  Ti2 Nb1 3_656 2.98(4) ?
  O1 Ti1 3_656 2.08310(10)
  ?
  O1 Nb1 1_545 2.08310(10)
  ?
  O1 Nb1 3_556 2.08310(10)
  ?
  O1 Nb1 3_656 2.08310(10)
  ?
  O1 Ti1 1_545 2.08310(10)
  ?
  O1 Ti1 3_556 2.08310(10)
  ?
  O2 Ti2 1_545 2.0834(9) ?
  O2 Nb2 1_545 2.0845(3) ?
  O2 Ti1 3_656 2.104(4) ?
  O2 Nb1 3_656 2.104(4) ?
  O2 Ba 1_655 2.888(3) ?
  O3 Ti2 9_665 1.97(5) ?
  O3 Nb2 9_665 2.077(6) ?
  O3 Ba 1_665 2.9459(2) ?
  O3 Ba 1_655 2.9459(2) ?
  O3 Ba 1_565 2.9459(2) ?