The compound described by BaSrGdBiO6 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. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form GdO6 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 23-27°. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form GdO6 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 22-28°. 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 Gd(2)O6 octahedra and corners with four equivalent Gd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. 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 Gd(1)O6 octahedra and corners with four equivalent Gd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. 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 Sr(1), one Gd(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 Sr(1), one Gd(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Gd(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 Sr(1), one Gd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Sr(1), one Gd(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Gd(2), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrGdBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.157
_cell_length_c   8.660
_cell_angle_alpha   90.097
_cell_angle_beta   89.811
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   325.537
_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  0.994  0.029  0.250  1.0
  Ba  Ba1  1  0.006  0.971  0.750  1.0
  Sr  Sr2  1  0.508  0.537  0.251  1.0
  Sr  Sr3  1  0.492  0.463  0.749  1.0
  Gd  Gd4  1  0.500  0.000  0.000  1.0
  Gd  Gd5  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  0.208  0.223  0.962  1.0
  O  O9  1  0.301  0.717  0.545  1.0
  O  O10  1  0.792  0.777  0.038  1.0
  O  O11  1  0.699  0.283  0.455  1.0
  O  O12  1  0.281  0.703  0.953  1.0
  O  O13  1  0.223  0.209  0.534  1.0
  O  O14  1  0.719  0.297  0.047  1.0
  O  O15  1  0.777  0.791  0.466  1.0
  O  O16  1  0.433  0.962  0.258  1.0
  O  O17  1  0.088  0.490  0.241  1.0
  O  O18  1  0.567  0.038  0.742  1.0
  O  O19  1  0.912  0.510  0.759  1.0
[/CIF]
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The compound described by BaSrGdBiO6 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. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form GdO6 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 23-27°. In the second Gd site, Gd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form GdO6 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 22-28°. 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 Gd(2)O6 octahedra and corners with four equivalent Gd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-28°. 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 Gd(1)O6 octahedra and corners with four equivalent Gd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. 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 Sr(1), one Gd(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 Sr(1), one Gd(2), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Gd(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 Sr(1), one Gd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ba(1), one Sr(1), one Gd(1), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Gd(2), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrGdBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.157
_cell_length_c   8.660
_cell_angle_alpha   90.097
_cell_angle_beta   89.811
_cell_angle_gamma   90.026
_symmetry_Int_Tables_number   1
_cell_volume   325.537
_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  0.994  0.029  0.250  1.0
  Ba  Ba1  1  0.006  0.971  0.750  1.0
  Sr  Sr2  1  0.508  0.537  0.251  1.0
  Sr  Sr3  1  0.492  0.463  0.749  1.0
  Gd  Gd4  1  0.500  0.000  0.000  1.0
  Gd  Gd5  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  0.208  0.223  0.962  1.0
  O  O9  1  0.301  0.717  0.545  1.0
  O  O10  1  0.792  0.777  0.038  1.0
  O  O11  1  0.699  0.283  0.455  1.0
  O  O12  1  0.281  0.703  0.953  1.0
  O  O13  1  0.223  0.209  0.534  1.0
  O  O14  1  0.719  0.297  0.047  1.0
  O  O15  1  0.777  0.791  0.466  1.0
  O  O16  1  0.433  0.962  0.258  1.0
  O  O17  1  0.088  0.490  0.241  1.0
  O  O18  1  0.567  0.038  0.742  1.0
  O  O19  1  0.912  0.510  0.759  1.0
[/CIF]
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