The material described by BaTbO3 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-32°. In the second Tb site, Tb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Tb(1), and one Tb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Tb(1), and one Tb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. is represented by the CIF card [CIF]
data_BaTbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.614
_cell_length_b   8.701
_cell_length_c   6.178
_cell_angle_alpha   133.587
_cell_angle_beta   148.209
_cell_angle_gamma   35.924
_symmetry_Int_Tables_number   1
_cell_volume   176.350
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.504  0.239  0.004  1.0
  Ba  Ba1  1  0.498  0.760  0.996  1.0
  Tb  Tb2  1  0.000  0.500  1.000  1.0
  Tb  Tb3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.502  0.200  0.438  1.0
  O  O5  1  0.984  0.190  0.848  1.0
  O  O6  1  0.954  0.339  0.455  1.0
  O  O7  1  0.498  0.801  0.564  1.0
  O  O8  1  0.014  0.810  0.151  1.0
  O  O9  1  0.045  0.661  0.543  1.0
[/CIF]
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The material described by BaTbO3 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-32°. In the second Tb site, Tb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles range from 16-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Tb(1), and one Tb(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Tb(1), and one Tb(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Tb(1), and one Tb(2) atom. is represented by the CIF card [CIF]
data_BaTbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.614
_cell_length_b   8.701
_cell_length_c   6.178
_cell_angle_alpha   133.587
_cell_angle_beta   148.209
_cell_angle_gamma   35.924
_symmetry_Int_Tables_number   1
_cell_volume   176.350
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.504  0.239  0.004  1.0
  Ba  Ba1  1  0.498  0.760  0.996  1.0
  Tb  Tb2  1  0.000  0.500  1.000  1.0
  Tb  Tb3  1  0.000  1.000  0.000  1.0
  O  O4  1  0.502  0.200  0.438  1.0
  O  O5  1  0.984  0.190  0.848  1.0
  O  O6  1  0.954  0.339  0.455  1.0
  O  O7  1  0.498  0.801  0.564  1.0
  O  O8  1  0.014  0.810  0.151  1.0
  O  O9  1  0.045  0.661  0.543  1.0
[/CIF]
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