The crystal structure described by Ba2NdReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_Ba2NdReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.083
_cell_length_b   6.072
_cell_length_c   8.594
_cell_angle_alpha   90.000
_cell_angle_beta   89.884
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.422
_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  0.003  0.484  0.250  1.0
  Ba  Ba1  1  0.997  0.516  0.750  1.0
  Ba  Ba2  1  0.497  0.984  0.250  1.0
  Ba  Ba3  1  0.503  0.016  0.750  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Nd  Nd5  1  0.500  0.500  0.500  1.0
  Re  Re6  1  0.000  0.000  0.500  1.0
  Re  Re7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.954  0.007  0.272  1.0
  O  O9  1  0.046  0.993  0.728  1.0
  O  O10  1  0.546  0.507  0.228  1.0
  O  O11  1  0.454  0.493  0.772  1.0
  O  O12  1  0.249  0.707  0.024  1.0
  O  O13  1  0.751  0.293  0.976  1.0
  O  O14  1  0.251  0.207  0.476  1.0
  O  O15  1  0.749  0.793  0.524  1.0
  O  O16  1  0.293  0.249  0.025  1.0
  O  O17  1  0.707  0.751  0.975  1.0
  O  O18  1  0.207  0.749  0.475  1.0
  O  O19  1  0.793  0.251  0.525  1.0
[/CIF]
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The crystal structure described by Ba2NdReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NdO6 octahedra that share corners with six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Nd(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_Ba2NdReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.083
_cell_length_b   6.072
_cell_length_c   8.594
_cell_angle_alpha   90.000
_cell_angle_beta   89.884
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   317.422
_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  0.003  0.484  0.250  1.0
  Ba  Ba1  1  0.997  0.516  0.750  1.0
  Ba  Ba2  1  0.497  0.984  0.250  1.0
  Ba  Ba3  1  0.503  0.016  0.750  1.0
  Nd  Nd4  1  0.000  0.000  0.000  1.0
  Nd  Nd5  1  0.500  0.500  0.500  1.0
  Re  Re6  1  0.000  0.000  0.500  1.0
  Re  Re7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.954  0.007  0.272  1.0
  O  O9  1  0.046  0.993  0.728  1.0
  O  O10  1  0.546  0.507  0.228  1.0
  O  O11  1  0.454  0.493  0.772  1.0
  O  O12  1  0.249  0.707  0.024  1.0
  O  O13  1  0.751  0.293  0.976  1.0
  O  O14  1  0.251  0.207  0.476  1.0
  O  O15  1  0.749  0.793  0.524  1.0
  O  O16  1  0.293  0.249  0.025  1.0
  O  O17  1  0.707  0.751  0.975  1.0
  O  O18  1  0.207  0.749  0.475  1.0
  O  O19  1  0.793  0.251  0.525  1.0
[/CIF]
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