The compound described by BaCaNdBiO6 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(2), one O(3), one O(4), one O(5), and one O(6) atom. 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 28-37°. 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 25-38°. 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 28-38°. 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 25-38°. 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 Nd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Bi(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Nd(1), and one Bi(1) atom to form distorted corner-sharing OBaCaNdBi trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(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 Ca(1), one Nd(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 Ca(1), one Nd(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_BaCaNdBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.065
_cell_length_b   6.169
_cell_length_c   8.690
_cell_angle_alpha   90.092
_cell_angle_beta   89.580
_cell_angle_gamma   90.185
_symmetry_Int_Tables_number   1
_cell_volume   325.154
_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  0.040  0.251  1.0
  Ba  Ba1  1  0.007  0.960  0.749  1.0
  Ca  Ca2  1  0.511  0.540  0.253  1.0
  Ca  Ca3  1  0.489  0.460  0.747  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  0.194  0.218  0.957  1.0
  O  O9  1  0.319  0.707  0.563  1.0
  O  O10  1  0.806  0.782  0.043  1.0
  O  O11  1  0.681  0.293  0.437  1.0
  O  O12  1  0.287  0.688  0.932  1.0
  O  O13  1  0.215  0.196  0.534  1.0
  O  O14  1  0.713  0.312  0.068  1.0
  O  O15  1  0.785  0.804  0.466  1.0
  O  O16  1  0.427  0.929  0.263  1.0
  O  O17  1  0.121  0.489  0.236  1.0
  O  O18  1  0.573  0.071  0.737  1.0
  O  O19  1  0.879  0.511  0.764  1.0
[/CIF]
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The compound described by BaCaNdBiO6 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(2), one O(3), one O(4), one O(5), and one O(6) atom. 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 28-37°. 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 25-38°. 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 28-38°. 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 25-38°. 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 Nd(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), one Nd(2), and one Bi(2) atom. In the third O site, O(3) is bonded to one Ba(1), one Ca(1), one Nd(1), and one Bi(1) atom to form distorted corner-sharing OBaCaNdBi trigonal pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Ca(1), one Nd(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 Ca(1), one Nd(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 Ca(1), one Nd(2), and one Bi(1) atom. is represented by the CIF card [CIF]
data_BaCaNdBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.065
_cell_length_b   6.169
_cell_length_c   8.690
_cell_angle_alpha   90.092
_cell_angle_beta   89.580
_cell_angle_gamma   90.185
_symmetry_Int_Tables_number   1
_cell_volume   325.154
_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  0.040  0.251  1.0
  Ba  Ba1  1  0.007  0.960  0.749  1.0
  Ca  Ca2  1  0.511  0.540  0.253  1.0
  Ca  Ca3  1  0.489  0.460  0.747  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  0.194  0.218  0.957  1.0
  O  O9  1  0.319  0.707  0.563  1.0
  O  O10  1  0.806  0.782  0.043  1.0
  O  O11  1  0.681  0.293  0.437  1.0
  O  O12  1  0.287  0.688  0.932  1.0
  O  O13  1  0.215  0.196  0.534  1.0
  O  O14  1  0.713  0.312  0.068  1.0
  O  O15  1  0.785  0.804  0.466  1.0
  O  O16  1  0.427  0.929  0.263  1.0
  O  O17  1  0.121  0.489  0.236  1.0
  O  O18  1  0.573  0.071  0.737  1.0
  O  O19  1  0.879  0.511  0.764  1.0
[/CIF]
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