The material described by BaSrNdFeO6 crystallizes in the triclinic P-1 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. Sr(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. 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 Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. 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 Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 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 12-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 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 11-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrNdFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.902
_cell_length_c   8.354
_cell_angle_alpha   90.125
_cell_angle_beta   89.993
_cell_angle_gamma   89.796
_symmetry_Int_Tables_number   1
_cell_volume   291.923
_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  0.998  0.007  0.249  1.0
  Ba  Ba1  1  0.002  0.993  0.751  1.0
  Sr  Sr2  1  0.499  0.509  0.251  1.0
  Sr  Sr3  1  0.501  0.491  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
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.212  0.258  0.980  1.0
  O  O9  1  0.295  0.749  0.520  1.0
  O  O10  1  0.788  0.742  0.020  1.0
  O  O11  1  0.705  0.251  0.480  1.0
  O  O12  1  0.248  0.707  0.978  1.0
  O  O13  1  0.260  0.214  0.519  1.0
  O  O14  1  0.752  0.293  0.022  1.0
  O  O15  1  0.740  0.786  0.481  1.0
  O  O16  1  0.465  0.994  0.274  1.0
  O  O17  1  0.046  0.499  0.226  1.0
  O  O18  1  0.535  0.006  0.726  1.0
  O  O19  1  0.954  0.501  0.774  1.0
[/CIF]
.
The material described by BaSrNdFeO6 crystallizes in the triclinic P-1 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. Sr(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. 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 Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. 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 Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 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 12-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 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 11-14°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(1), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Sr(1), one Nd(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrNdFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.921
_cell_length_b   5.902
_cell_length_c   8.354
_cell_angle_alpha   90.125
_cell_angle_beta   89.993
_cell_angle_gamma   89.796
_symmetry_Int_Tables_number   1
_cell_volume   291.923
_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  0.998  0.007  0.249  1.0
  Ba  Ba1  1  0.002  0.993  0.751  1.0
  Sr  Sr2  1  0.499  0.509  0.251  1.0
  Sr  Sr3  1  0.501  0.491  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
  Fe  Fe6  1  0.000  0.500  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.212  0.258  0.980  1.0
  O  O9  1  0.295  0.749  0.520  1.0
  O  O10  1  0.788  0.742  0.020  1.0
  O  O11  1  0.705  0.251  0.480  1.0
  O  O12  1  0.248  0.707  0.978  1.0
  O  O13  1  0.260  0.214  0.519  1.0
  O  O14  1  0.752  0.293  0.022  1.0
  O  O15  1  0.740  0.786  0.481  1.0
  O  O16  1  0.465  0.994  0.274  1.0
  O  O17  1  0.046  0.499  0.226  1.0
  O  O18  1  0.535  0.006  0.726  1.0
  O  O19  1  0.954  0.501  0.774  1.0
[/CIF]
.