The material structure described by Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. Bi(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ce(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ce(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Ce(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Ce(2) atom. is represented by the CIF file [CIF]
data_Ba4Ce2BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.291
_cell_length_c   8.855
_cell_angle_alpha   88.281
_cell_angle_beta   89.560
_cell_angle_gamma   90.400
_symmetry_Int_Tables_number   1
_cell_volume   343.745
_cell_formula_units_Z   1
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  0.512  0.016  0.726  1.0
  Ba  Ba1  1  0.024  0.493  0.721  1.0
  Ba  Ba2  1  0.488  0.984  0.274  1.0
  Ba  Ba3  1  0.976  0.507  0.279  1.0
  Ce  Ce4  1  0.500  0.500  0.000  1.0
  Ce  Ce5  1  0.000  0.000  0.000  1.0
  Bi  Bi6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.492  0.580  0.779  1.0
  O  O8  1  0.995  0.932  0.748  1.0
  O  O9  1  0.508  0.420  0.221  1.0
  O  O10  1  0.005  0.068  0.252  1.0
  O  O11  1  0.228  0.736  0.051  1.0
  O  O12  1  0.750  0.777  0.475  1.0
  O  O13  1  0.777  0.247  0.526  1.0
  O  O14  1  0.264  0.229  0.947  1.0
  O  O15  1  0.772  0.264  0.949  1.0
  O  O16  1  0.250  0.223  0.525  1.0
  O  O17  1  0.223  0.753  0.474  1.0
  O  O18  1  0.736  0.771  0.053  1.0
[/CIF]
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The material structure described by Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(6), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. Bi(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form BiO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ce(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ce(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Ce(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ce(1), and one Ce(2) atom. is represented by the CIF file [CIF]
data_Ba4Ce2BiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.291
_cell_length_c   8.855
_cell_angle_alpha   88.281
_cell_angle_beta   89.560
_cell_angle_gamma   90.400
_symmetry_Int_Tables_number   1
_cell_volume   343.745
_cell_formula_units_Z   1
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  0.512  0.016  0.726  1.0
  Ba  Ba1  1  0.024  0.493  0.721  1.0
  Ba  Ba2  1  0.488  0.984  0.274  1.0
  Ba  Ba3  1  0.976  0.507  0.279  1.0
  Ce  Ce4  1  0.500  0.500  0.000  1.0
  Ce  Ce5  1  0.000  0.000  0.000  1.0
  Bi  Bi6  1  0.000  0.000  0.500  1.0
  O  O7  1  0.492  0.580  0.779  1.0
  O  O8  1  0.995  0.932  0.748  1.0
  O  O9  1  0.508  0.420  0.221  1.0
  O  O10  1  0.005  0.068  0.252  1.0
  O  O11  1  0.228  0.736  0.051  1.0
  O  O12  1  0.750  0.777  0.475  1.0
  O  O13  1  0.777  0.247  0.526  1.0
  O  O14  1  0.264  0.229  0.947  1.0
  O  O15  1  0.772  0.264  0.949  1.0
  O  O16  1  0.250  0.223  0.525  1.0
  O  O17  1  0.223  0.753  0.474  1.0
  O  O18  1  0.736  0.771  0.053  1.0
[/CIF]
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