The material described by BaCaDyBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form DyO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the second Dy site, Dy(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form DyO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Dy(2)O6 octahedra and corners with four equivalent Dy(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the second Bi site, Bi(2) 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 Dy(1)O6 octahedra and corners with four equivalent Dy(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Dy(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Dy(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Dy(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Dy(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Dy(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Dy(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_BaCaDyBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   6.060
_cell_length_c   8.542
_cell_angle_alpha   90.180
_cell_angle_beta   89.780
_cell_angle_gamma   90.066
_symmetry_Int_Tables_number   1
_cell_volume   309.441
_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  0.995  0.033  0.250  1.0
  Ba  Ba1  1  0.005  0.967  0.750  1.0
  Ca  Ca2  1  0.509  0.541  0.252  1.0
  Ca  Ca3  1  0.491  0.459  0.748  1.0
  Dy  Dy4  1  0.500  0.000  0.000  1.0
  Dy  Dy5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.205  0.219  0.962  1.0
  O  O9  1  0.309  0.708  0.558  1.0
  O  O10  1  0.795  0.781  0.038  1.0
  O  O11  1  0.691  0.292  0.442  1.0
  O  O12  1  0.289  0.696  0.938  1.0
  O  O13  1  0.217  0.206  0.532  1.0
  O  O14  1  0.711  0.304  0.062  1.0
  O  O15  1  0.783  0.794  0.468  1.0
  O  O16  1  0.433  0.936  0.257  1.0
  O  O17  1  0.111  0.497  0.242  1.0
  O  O18  1  0.567  0.064  0.743  1.0
  O  O19  1  0.889  0.503  0.758  1.0
[/CIF]
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The material described by BaCaDyBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form DyO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the second Dy site, Dy(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form DyO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Dy(2)O6 octahedra and corners with four equivalent Dy(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the second Bi site, Bi(2) 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 Dy(1)O6 octahedra and corners with four equivalent Dy(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Dy(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ca(1), one Dy(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Dy(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Dy(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(1), one Ca(1), one Dy(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Dy(2), and one Bi(1) atom. is represented by the CIF file [CIF]
data_BaCaDyBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.979
_cell_length_b   6.060
_cell_length_c   8.542
_cell_angle_alpha   90.180
_cell_angle_beta   89.780
_cell_angle_gamma   90.066
_symmetry_Int_Tables_number   1
_cell_volume   309.441
_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  0.995  0.033  0.250  1.0
  Ba  Ba1  1  0.005  0.967  0.750  1.0
  Ca  Ca2  1  0.509  0.541  0.252  1.0
  Ca  Ca3  1  0.491  0.459  0.748  1.0
  Dy  Dy4  1  0.500  0.000  0.000  1.0
  Dy  Dy5  1  0.000  0.500  0.500  1.0
  Bi  Bi6  1  0.000  0.500  0.000  1.0
  Bi  Bi7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.205  0.219  0.962  1.0
  O  O9  1  0.309  0.708  0.558  1.0
  O  O10  1  0.795  0.781  0.038  1.0
  O  O11  1  0.691  0.292  0.442  1.0
  O  O12  1  0.289  0.696  0.938  1.0
  O  O13  1  0.217  0.206  0.532  1.0
  O  O14  1  0.711  0.304  0.062  1.0
  O  O15  1  0.783  0.794  0.468  1.0
  O  O16  1  0.433  0.936  0.257  1.0
  O  O17  1  0.111  0.497  0.242  1.0
  O  O18  1  0.567  0.064  0.743  1.0
  O  O19  1  0.889  0.503  0.758  1.0
[/CIF]
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