The material structure described by BaNdNiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SbO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), one Ni(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. is represented by the CIF card [CIF]
data_BaNdNiSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.726
_cell_length_c   9.873
_cell_angle_alpha   54.588
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.681
_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  0.740  0.248  0.251  1.0
  Ba  Ba1  1  0.260  0.248  0.751  1.0
  Nd  Nd2  1  0.204  0.766  0.252  1.0
  Nd  Nd3  1  0.796  0.766  0.752  1.0
  Ni  Ni4  1  0.259  0.503  0.001  1.0
  Ni  Ni5  1  0.741  0.503  0.501  1.0
  Sb  Sb6  1  0.256  0.001  0.500  1.0
  Sb  Sb7  1  0.744  0.001  1.000  1.0
  O  O8  1  0.216  0.707  0.745  1.0
  O  O9  1  0.995  0.798  0.961  1.0
  O  O10  1  0.008  0.214  0.532  1.0
  O  O11  1  0.992  0.214  0.032  1.0
  O  O12  1  0.005  0.798  0.461  1.0
  O  O13  1  0.784  0.707  0.245  1.0
  O  O14  1  0.739  0.343  0.758  1.0
  O  O15  1  0.533  0.152  0.549  1.0
  O  O16  1  0.542  0.768  0.951  1.0
  O  O17  1  0.458  0.768  0.451  1.0
  O  O18  1  0.467  0.152  0.049  1.0
  O  O19  1  0.261  0.343  0.258  1.0
[/CIF]
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The material structure described by BaNdNiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Nd(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form SbO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-32°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), one Ni(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Nd(1), one Ni(1), and one Sb(1) atom. is represented by the CIF card [CIF]
data_BaNdNiSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.789
_cell_length_b   5.726
_cell_length_c   9.873
_cell_angle_alpha   54.588
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   266.681
_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  0.740  0.248  0.251  1.0
  Ba  Ba1  1  0.260  0.248  0.751  1.0
  Nd  Nd2  1  0.204  0.766  0.252  1.0
  Nd  Nd3  1  0.796  0.766  0.752  1.0
  Ni  Ni4  1  0.259  0.503  0.001  1.0
  Ni  Ni5  1  0.741  0.503  0.501  1.0
  Sb  Sb6  1  0.256  0.001  0.500  1.0
  Sb  Sb7  1  0.744  0.001  1.000  1.0
  O  O8  1  0.216  0.707  0.745  1.0
  O  O9  1  0.995  0.798  0.961  1.0
  O  O10  1  0.008  0.214  0.532  1.0
  O  O11  1  0.992  0.214  0.032  1.0
  O  O12  1  0.005  0.798  0.461  1.0
  O  O13  1  0.784  0.707  0.245  1.0
  O  O14  1  0.739  0.343  0.758  1.0
  O  O15  1  0.533  0.152  0.549  1.0
  O  O16  1  0.542  0.768  0.951  1.0
  O  O17  1  0.458  0.768  0.451  1.0
  O  O18  1  0.467  0.152  0.049  1.0
  O  O19  1  0.261  0.343  0.258  1.0
[/CIF]
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