The compound described by BaSrCe2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-33°. In the second Ce site, Ce(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Sr(1), and two equivalent Ce(2) atoms to form distorted corner-sharing OBaSrCe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), and two equivalent Ce(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ce(1), and one Ce(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ce(1), and one Ce(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCe2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   6.249
_cell_length_c   8.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.134
_symmetry_Int_Tables_number   1
_cell_volume   338.193
_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  0.008  0.035  0.750  1.0
  Ba  Ba1  1  0.992  0.965  0.250  1.0
  Sr  Sr2  1  0.510  0.462  0.250  1.0
  Sr  Sr3  1  0.490  0.538  0.750  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.000  1.0
  Ce  Ce6  1  0.000  0.500  0.500  1.0
  Ce  Ce7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.419  0.047  0.250  1.0
  O  O9  1  0.897  0.482  0.750  1.0
  O  O10  1  0.581  0.953  0.750  1.0
  O  O11  1  0.103  0.518  0.250  1.0
  O  O12  1  0.209  0.790  0.957  1.0
  O  O13  1  0.705  0.705  0.054  1.0
  O  O14  1  0.791  0.210  0.457  1.0
  O  O15  1  0.295  0.295  0.554  1.0
  O  O16  1  0.791  0.210  0.043  1.0
  O  O17  1  0.295  0.295  0.946  1.0
  O  O18  1  0.209  0.790  0.543  1.0
  O  O19  1  0.705  0.705  0.446  1.0
[/CIF]
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The compound described by BaSrCe2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-33°. In the second Ce site, Ce(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), one Sr(1), and two equivalent Ce(2) atoms to form distorted corner-sharing OBaSrCe2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), and two equivalent Ce(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ce(1), and one Ce(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Sr(1), one Ce(1), and one Ce(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrCe2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.169
_cell_length_b   6.249
_cell_length_c   8.773
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.134
_symmetry_Int_Tables_number   1
_cell_volume   338.193
_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  0.008  0.035  0.750  1.0
  Ba  Ba1  1  0.992  0.965  0.250  1.0
  Sr  Sr2  1  0.510  0.462  0.250  1.0
  Sr  Sr3  1  0.490  0.538  0.750  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.000  1.0
  Ce  Ce6  1  0.000  0.500  0.500  1.0
  Ce  Ce7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.419  0.047  0.250  1.0
  O  O9  1  0.897  0.482  0.750  1.0
  O  O10  1  0.581  0.953  0.750  1.0
  O  O11  1  0.103  0.518  0.250  1.0
  O  O12  1  0.209  0.790  0.957  1.0
  O  O13  1  0.705  0.705  0.054  1.0
  O  O14  1  0.791  0.210  0.457  1.0
  O  O15  1  0.295  0.295  0.554  1.0
  O  O16  1  0.791  0.210  0.043  1.0
  O  O17  1  0.295  0.295  0.946  1.0
  O  O18  1  0.209  0.790  0.543  1.0
  O  O19  1  0.705  0.705  0.446  1.0
[/CIF]
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