The material structure described by Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom. is represented by the CIF card [CIF]
data_Ce3Zr5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.495
_cell_length_b   7.495
_cell_length_c   5.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.521
_symmetry_Int_Tables_number   1
_cell_volume   301.042
_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
  Ce  Ce0  1  0.257  0.743  0.000  1.0
  Ce  Ce1  1  0.000  0.000  0.500  1.0
  Ce  Ce2  1  0.743  0.257  0.000  1.0
  Zr  Zr3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.247  0.247  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.753  0.753  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.481  0.760  0.308  1.0
  O  O9  1  0.244  0.019  0.222  1.0
  O  O10  1  0.270  0.989  0.724  1.0
  O  O11  1  0.521  0.724  0.790  1.0
  O  O12  1  0.519  0.240  0.308  1.0
  O  O13  1  0.276  0.479  0.210  1.0
  O  O14  1  0.240  0.519  0.692  1.0
  O  O15  1  0.479  0.276  0.790  1.0
  O  O16  1  0.011  0.730  0.276  1.0
  O  O17  1  0.756  0.981  0.222  1.0
  O  O18  1  0.730  0.011  0.724  1.0
  O  O19  1  0.981  0.756  0.778  1.0
  O  O20  1  0.989  0.270  0.276  1.0
  O  O21  1  0.724  0.521  0.210  1.0
  O  O22  1  0.760  0.481  0.692  1.0
  O  O23  1  0.019  0.244  0.778  1.0
[/CIF]
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The material structure described by Ce3Zr5O16 crystallizes in the orthorhombic C222 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Ce site, Ce(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the second Zr site, Zr(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom. In the second O site, O(2) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ce(1), one Zr(1), one Zr(2), and one Zr(3) atom. is represented by the CIF card [CIF]
data_Ce3Zr5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.495
_cell_length_b   7.495
_cell_length_c   5.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.521
_symmetry_Int_Tables_number   1
_cell_volume   301.042
_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
  Ce  Ce0  1  0.257  0.743  0.000  1.0
  Ce  Ce1  1  0.000  0.000  0.500  1.0
  Ce  Ce2  1  0.743  0.257  0.000  1.0
  Zr  Zr3  1  0.500  0.000  0.500  1.0
  Zr  Zr4  1  0.247  0.247  0.000  1.0
  Zr  Zr5  1  0.500  0.500  0.500  1.0
  Zr  Zr6  1  0.753  0.753  0.000  1.0
  Zr  Zr7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.481  0.760  0.308  1.0
  O  O9  1  0.244  0.019  0.222  1.0
  O  O10  1  0.270  0.989  0.724  1.0
  O  O11  1  0.521  0.724  0.790  1.0
  O  O12  1  0.519  0.240  0.308  1.0
  O  O13  1  0.276  0.479  0.210  1.0
  O  O14  1  0.240  0.519  0.692  1.0
  O  O15  1  0.479  0.276  0.790  1.0
  O  O16  1  0.011  0.730  0.276  1.0
  O  O17  1  0.756  0.981  0.222  1.0
  O  O18  1  0.730  0.011  0.724  1.0
  O  O19  1  0.981  0.756  0.778  1.0
  O  O20  1  0.989  0.270  0.276  1.0
  O  O21  1  0.724  0.521  0.210  1.0
  O  O22  1  0.760  0.481  0.692  1.0
  O  O23  1  0.019  0.244  0.778  1.0
[/CIF]
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