The compound described by BaSr(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Pb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), one Sr(1), and two equivalent Pb(1) atoms to form distorted OBa2SrPb2 trigonal bipyramids that share corners with three equivalent O(2)Ba2SrPb2 trigonal bipyramids, edges with two equivalent O(4)Sr2Pb2 tetrahedra, and edges with three equivalent O(2)Ba2SrPb2 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Pb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1) and two equivalent Pb(1) atoms to form OSr2Pb2 tetrahedra that share corners with two equivalent O(4)Sr2Pb2 tetrahedra and edges with four equivalent O(2)Ba2SrPb2 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaSr(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.139
_cell_length_c   8.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.084
_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  0.260  0.965  0.000  1.0
  Ba  Ba1  1  0.740  0.465  0.000  1.0
  Sr  Sr2  1  0.243  0.043  0.500  1.0
  Sr  Sr3  1  0.757  0.543  0.500  1.0
  Pb  Pb4  1  0.250  0.500  0.744  1.0
  Pb  Pb5  1  0.750  1.000  0.256  1.0
  Pb  Pb6  1  0.250  0.500  0.256  1.0
  Pb  Pb7  1  0.750  1.000  0.744  1.0
  O  O8  1  0.041  0.787  0.695  1.0
  O  O9  1  0.959  0.287  0.305  1.0
  O  O10  1  0.458  0.207  0.216  1.0
  O  O11  1  0.542  0.707  0.784  1.0
  O  O12  1  0.458  0.207  0.784  1.0
  O  O13  1  0.542  0.707  0.216  1.0
  O  O14  1  0.041  0.787  0.305  1.0
  O  O15  1  0.959  0.287  0.695  1.0
  O  O16  1  0.179  0.511  0.000  1.0
  O  O17  1  0.821  0.011  0.000  1.0
  O  O18  1  0.346  0.456  0.500  1.0
  O  O19  1  0.654  0.956  0.500  1.0
[/CIF]
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The compound described by BaSr(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Pb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 22-34°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), one Sr(1), and two equivalent Pb(1) atoms to form distorted OBa2SrPb2 trigonal bipyramids that share corners with three equivalent O(2)Ba2SrPb2 trigonal bipyramids, edges with two equivalent O(4)Sr2Pb2 tetrahedra, and edges with three equivalent O(2)Ba2SrPb2 trigonal bipyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Pb(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1) and two equivalent Pb(1) atoms to form OSr2Pb2 tetrahedra that share corners with two equivalent O(4)Sr2Pb2 tetrahedra and edges with four equivalent O(2)Ba2SrPb2 trigonal bipyramids. is represented by the CIF card [CIF]
data_BaSr(PbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.073
_cell_length_b   6.139
_cell_length_c   8.612
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.084
_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  0.260  0.965  0.000  1.0
  Ba  Ba1  1  0.740  0.465  0.000  1.0
  Sr  Sr2  1  0.243  0.043  0.500  1.0
  Sr  Sr3  1  0.757  0.543  0.500  1.0
  Pb  Pb4  1  0.250  0.500  0.744  1.0
  Pb  Pb5  1  0.750  1.000  0.256  1.0
  Pb  Pb6  1  0.250  0.500  0.256  1.0
  Pb  Pb7  1  0.750  1.000  0.744  1.0
  O  O8  1  0.041  0.787  0.695  1.0
  O  O9  1  0.959  0.287  0.305  1.0
  O  O10  1  0.458  0.207  0.216  1.0
  O  O11  1  0.542  0.707  0.784  1.0
  O  O12  1  0.458  0.207  0.784  1.0
  O  O13  1  0.542  0.707  0.216  1.0
  O  O14  1  0.041  0.787  0.305  1.0
  O  O15  1  0.959  0.287  0.695  1.0
  O  O16  1  0.179  0.511  0.000  1.0
  O  O17  1  0.821  0.011  0.000  1.0
  O  O18  1  0.346  0.456  0.500  1.0
  O  O19  1  0.654  0.956  0.500  1.0
[/CIF]
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