The material described by Ba3SrNd2(IrO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms. Sr(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(6) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NdO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Nd site, Nd(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form NdO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form IrO6 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 12-20°. In the second Ir site, Ir(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form IrO6 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 12-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Nd(2), and one Ir(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Sr(1), one Nd(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Nd(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Sr(1), one Nd(2), and one Ir(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. is represented by the CIF file [CIF]
data_Ba3SrNd2(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   6.066
_cell_length_c   8.560
_cell_angle_alpha   90.512
_cell_angle_beta   90.110
_cell_angle_gamma   90.302
_symmetry_Int_Tables_number   1
_cell_volume   312.821
_cell_formula_units_Z   1
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  0.751  0.747  0.502  1.0
  Ba  Ba1  1  0.251  0.247  0.002  1.0
  Ba  Ba2  1  0.249  0.253  0.498  1.0
  Sr  Sr3  1  0.743  0.756  0.994  1.0
  Nd  Nd4  1  0.750  0.250  0.751  1.0
  Nd  Nd5  1  0.249  0.750  0.249  1.0
  Ir  Ir6  1  0.750  0.250  0.248  1.0
  Ir  Ir7  1  0.251  0.750  0.752  1.0
  O  O8  1  0.224  0.722  0.520  1.0
  O  O9  1  0.725  0.214  0.019  1.0
  O  O10  1  0.007  0.046  0.248  1.0
  O  O11  1  0.512  0.549  0.754  1.0
  O  O12  1  0.776  0.279  0.480  1.0
  O  O13  1  0.285  0.778  0.981  1.0
  O  O14  1  0.989  0.951  0.757  1.0
  O  O15  1  0.493  0.454  0.250  1.0
  O  O16  1  0.454  0.005  0.725  1.0
  O  O17  1  0.948  0.510  0.218  1.0
  O  O18  1  0.547  0.994  0.273  1.0
  O  O19  1  0.044  0.497  0.777  1.0
[/CIF]
.
The material described by Ba3SrNd2(IrO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms. Sr(1) is bonded in a 12-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), one O(7), one O(8), one O(9), two equivalent O(2), and two equivalent O(6) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NdO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-17°. In the second Nd site, Nd(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form NdO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-20°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form IrO6 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 12-20°. In the second Ir site, Ir(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form IrO6 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 12-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Nd(2), and one Ir(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Sr(1), one Nd(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(3), one Nd(1), and one Ir(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Ba(2), two equivalent Sr(1), one Nd(2), and one Ir(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(2), and one Ir(1) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Sr(1), one Nd(1), and one Ir(2) atom. is represented by the CIF file [CIF]
data_Ba3SrNd2(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.025
_cell_length_b   6.066
_cell_length_c   8.560
_cell_angle_alpha   90.512
_cell_angle_beta   90.110
_cell_angle_gamma   90.302
_symmetry_Int_Tables_number   1
_cell_volume   312.821
_cell_formula_units_Z   1
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  0.751  0.747  0.502  1.0
  Ba  Ba1  1  0.251  0.247  0.002  1.0
  Ba  Ba2  1  0.249  0.253  0.498  1.0
  Sr  Sr3  1  0.743  0.756  0.994  1.0
  Nd  Nd4  1  0.750  0.250  0.751  1.0
  Nd  Nd5  1  0.249  0.750  0.249  1.0
  Ir  Ir6  1  0.750  0.250  0.248  1.0
  Ir  Ir7  1  0.251  0.750  0.752  1.0
  O  O8  1  0.224  0.722  0.520  1.0
  O  O9  1  0.725  0.214  0.019  1.0
  O  O10  1  0.007  0.046  0.248  1.0
  O  O11  1  0.512  0.549  0.754  1.0
  O  O12  1  0.776  0.279  0.480  1.0
  O  O13  1  0.285  0.778  0.981  1.0
  O  O14  1  0.989  0.951  0.757  1.0
  O  O15  1  0.493  0.454  0.250  1.0
  O  O16  1  0.454  0.005  0.725  1.0
  O  O17  1  0.948  0.510  0.218  1.0
  O  O18  1  0.547  0.994  0.273  1.0
  O  O19  1  0.044  0.497  0.777  1.0
[/CIF]
.