The compound described by BaSrNdBiO6 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 Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NdO6 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 26-29°. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NdO6 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 24-30°. 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 Nd(2)O6 octahedra and corners with four equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. 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 Nd(1)O6 octahedra and corners with four equivalent Nd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. 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 Nd(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 Nd(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 Nd(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 Nd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Nd(1), and one Bi(2) atom to form distorted corner-sharing OBaSrNdBi tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Nd(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_BaSrNdBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.155
_cell_length_b   6.229
_cell_length_c   8.751
_cell_angle_alpha   90.194
_cell_angle_beta   89.721
_cell_angle_gamma   89.949
_symmetry_Int_Tables_number   1
_cell_volume   335.487
_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  0.993  0.032  0.250  1.0
  Ba  Ba1  1  0.007  0.968  0.750  1.0
  Sr  Sr2  1  0.509  0.539  0.251  1.0
  Sr  Sr3  1  0.491  0.461  0.749  1.0
  Nd  Nd4  1  0.500  0.000  0.000  1.0
  Nd  Nd5  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  0.200  0.223  0.957  1.0
  O  O9  1  0.307  0.717  0.549  1.0
  O  O10  1  0.800  0.777  0.043  1.0
  O  O11  1  0.693  0.283  0.451  1.0
  O  O12  1  0.280  0.698  0.950  1.0
  O  O13  1  0.223  0.203  0.537  1.0
  O  O14  1  0.720  0.302  0.050  1.0
  O  O15  1  0.777  0.797  0.463  1.0
  O  O16  1  0.427  0.957  0.261  1.0
  O  O17  1  0.095  0.485  0.238  1.0
  O  O18  1  0.573  0.043  0.739  1.0
  O  O19  1  0.905  0.515  0.762  1.0
[/CIF]
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The compound described by BaSrNdBiO6 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 Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NdO6 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 26-29°. In the second Nd site, Nd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form NdO6 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 24-30°. 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 Nd(2)O6 octahedra and corners with four equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. 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 Nd(1)O6 octahedra and corners with four equivalent Nd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-30°. 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 Nd(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 Nd(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 Nd(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 Nd(2), and one Bi(2) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Sr(1), one Nd(1), and one Bi(2) atom to form distorted corner-sharing OBaSrNdBi tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Nd(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_BaSrNdBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.155
_cell_length_b   6.229
_cell_length_c   8.751
_cell_angle_alpha   90.194
_cell_angle_beta   89.721
_cell_angle_gamma   89.949
_symmetry_Int_Tables_number   1
_cell_volume   335.487
_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  0.993  0.032  0.250  1.0
  Ba  Ba1  1  0.007  0.968  0.750  1.0
  Sr  Sr2  1  0.509  0.539  0.251  1.0
  Sr  Sr3  1  0.491  0.461  0.749  1.0
  Nd  Nd4  1  0.500  0.000  0.000  1.0
  Nd  Nd5  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  0.200  0.223  0.957  1.0
  O  O9  1  0.307  0.717  0.549  1.0
  O  O10  1  0.800  0.777  0.043  1.0
  O  O11  1  0.693  0.283  0.451  1.0
  O  O12  1  0.280  0.698  0.950  1.0
  O  O13  1  0.223  0.203  0.537  1.0
  O  O14  1  0.720  0.302  0.050  1.0
  O  O15  1  0.777  0.797  0.463  1.0
  O  O16  1  0.427  0.957  0.261  1.0
  O  O17  1  0.095  0.485  0.238  1.0
  O  O18  1  0.573  0.043  0.739  1.0
  O  O19  1  0.905  0.515  0.762  1.0
[/CIF]
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