The structure described by BaSrCeZrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CeO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second Zr site, Zr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra and corners with four equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. There are six 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), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ce(2), and one Zr(2) atom. 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 Zr(1) 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(2), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ce(2), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Ce(1), and one Zr(2) atom. is represented by the CIF file [CIF]
data_BaSrCeZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.068
_cell_length_b   6.093
_cell_length_c   8.583
_cell_angle_alpha   90.167
_cell_angle_beta   90.148
_cell_angle_gamma   90.228
_symmetry_Int_Tables_number   1
_cell_volume   317.324
_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  0.506  0.524  0.250  1.0
  Ba  Ba1  1  0.494  0.476  0.750  1.0
  Sr  Sr2  1  0.994  0.031  0.251  1.0
  Sr  Sr3  1  0.006  0.969  0.749  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.500  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.221  0.206  0.953  1.0
  O  O9  1  0.275  0.711  0.534  1.0
  O  O10  1  0.779  0.794  0.047  1.0
  O  O11  1  0.725  0.289  0.466  1.0
  O  O12  1  0.290  0.724  0.964  1.0
  O  O13  1  0.203  0.218  0.545  1.0
  O  O14  1  0.710  0.276  0.036  1.0
  O  O15  1  0.797  0.782  0.455  1.0
  O  O16  1  0.413  0.993  0.242  1.0
  O  O17  1  0.067  0.465  0.258  1.0
  O  O18  1  0.587  0.007  0.758  1.0
  O  O19  1  0.933  0.535  0.742  1.0
[/CIF]
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The structure described by BaSrCeZrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Sr(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form CeO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra and corners with four equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the second Ce site, Ce(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form CeO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with four equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-28°. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(2)O6 octahedra and corners with four equivalent Ce(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second Zr site, Zr(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra and corners with four equivalent Ce(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-27°. There are six 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), one Ce(1), and one Zr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ce(2), and one Zr(2) atom. 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 Zr(1) 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(2), and one Zr(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Sr(1), one Ce(2), and one Zr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(1), one Sr(1), one Ce(1), and one Zr(2) atom. is represented by the CIF file [CIF]
data_BaSrCeZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.068
_cell_length_b   6.093
_cell_length_c   8.583
_cell_angle_alpha   90.167
_cell_angle_beta   90.148
_cell_angle_gamma   90.228
_symmetry_Int_Tables_number   1
_cell_volume   317.324
_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  0.506  0.524  0.250  1.0
  Ba  Ba1  1  0.494  0.476  0.750  1.0
  Sr  Sr2  1  0.994  0.031  0.251  1.0
  Sr  Sr3  1  0.006  0.969  0.749  1.0
  Ce  Ce4  1  0.000  0.500  0.000  1.0
  Ce  Ce5  1  0.500  0.000  0.500  1.0
  Zr  Zr6  1  0.500  0.000  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.221  0.206  0.953  1.0
  O  O9  1  0.275  0.711  0.534  1.0
  O  O10  1  0.779  0.794  0.047  1.0
  O  O11  1  0.725  0.289  0.466  1.0
  O  O12  1  0.290  0.724  0.964  1.0
  O  O13  1  0.203  0.218  0.545  1.0
  O  O14  1  0.710  0.276  0.036  1.0
  O  O15  1  0.797  0.782  0.455  1.0
  O  O16  1  0.413  0.993  0.242  1.0
  O  O17  1  0.067  0.465  0.258  1.0
  O  O18  1  0.587  0.007  0.758  1.0
  O  O19  1  0.933  0.535  0.742  1.0
[/CIF]
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