The material described by Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. There are three 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 two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ce site, Ce(3) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form distorted OCe2Zr2 tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with two equivalent O(4)Ce3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with four equivalent O(4)Ce3Zr tetrahedra. In the fourth O site, O(4) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(1)Ce2Zr2 tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce3Zr tetrahedra, edges with two equivalent O(1)Ce2Zr2 tetrahedra, and edges with four equivalent O(3)Ce3Zr tetrahedra. is represented by the CIF card [CIF]
data_Ce5Zr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.604
_cell_length_b   7.604
_cell_length_c   5.406
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.547
_symmetry_Int_Tables_number   1
_cell_volume   312.605
_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  0.500  0.000  0.991  1.0
  Ce  Ce1  1  0.243  0.243  0.500  1.0
  Ce  Ce2  1  0.000  0.500  0.009  1.0
  Ce  Ce3  1  0.757  0.757  0.500  1.0
  Ce  Ce4  1  0.500  0.500  0.000  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Zr  Zr6  1  0.744  0.256  0.500  1.0
  Zr  Zr7  1  0.256  0.744  0.500  1.0
  O  O8  1  0.974  0.252  0.291  1.0
  O  O9  1  0.765  0.978  0.203  1.0
  O  O10  1  0.748  0.026  0.709  1.0
  O  O11  1  0.022  0.235  0.797  1.0
  O  O12  1  0.523  0.241  0.271  1.0
  O  O13  1  0.235  0.022  0.203  1.0
  O  O14  1  0.252  0.974  0.709  1.0
  O  O15  1  0.484  0.255  0.762  1.0
  O  O16  1  0.026  0.748  0.291  1.0
  O  O17  1  0.745  0.516  0.238  1.0
  O  O18  1  0.759  0.477  0.729  1.0
  O  O19  1  0.978  0.765  0.797  1.0
  O  O20  1  0.477  0.759  0.271  1.0
  O  O21  1  0.255  0.484  0.238  1.0
  O  O22  1  0.241  0.523  0.729  1.0
  O  O23  1  0.516  0.745  0.762  1.0
[/CIF]
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The material described by Ce5Zr3O16 crystallizes in the orthorhombic C222 space group. There are three 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 two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Ce site, Ce(3) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent O(4) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom to form distorted OCe2Zr2 tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with two equivalent O(4)Ce3Zr tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ce(1), one Ce(2), one Zr(1), and one Zr(2) atom. In the third O site, O(3) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(4)Ce3Zr tetrahedra, corners with six equivalent O(1)Ce2Zr2 tetrahedra, corners with six equivalent O(3)Ce3Zr tetrahedra, and edges with four equivalent O(4)Ce3Zr tetrahedra. In the fourth O site, O(4) is bonded to one Ce(1), one Ce(2), one Ce(3), and one Zr(2) atom to form OCe3Zr tetrahedra that share corners with two equivalent O(1)Ce2Zr2 tetrahedra, corners with two equivalent O(3)Ce3Zr tetrahedra, corners with six equivalent O(4)Ce3Zr tetrahedra, edges with two equivalent O(1)Ce2Zr2 tetrahedra, and edges with four equivalent O(3)Ce3Zr tetrahedra. is represented by the CIF card [CIF]
data_Ce5Zr3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.604
_cell_length_b   7.604
_cell_length_c   5.406
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.547
_symmetry_Int_Tables_number   1
_cell_volume   312.605
_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  0.500  0.000  0.991  1.0
  Ce  Ce1  1  0.243  0.243  0.500  1.0
  Ce  Ce2  1  0.000  0.500  0.009  1.0
  Ce  Ce3  1  0.757  0.757  0.500  1.0
  Ce  Ce4  1  0.500  0.500  0.000  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Zr  Zr6  1  0.744  0.256  0.500  1.0
  Zr  Zr7  1  0.256  0.744  0.500  1.0
  O  O8  1  0.974  0.252  0.291  1.0
  O  O9  1  0.765  0.978  0.203  1.0
  O  O10  1  0.748  0.026  0.709  1.0
  O  O11  1  0.022  0.235  0.797  1.0
  O  O12  1  0.523  0.241  0.271  1.0
  O  O13  1  0.235  0.022  0.203  1.0
  O  O14  1  0.252  0.974  0.709  1.0
  O  O15  1  0.484  0.255  0.762  1.0
  O  O16  1  0.026  0.748  0.291  1.0
  O  O17  1  0.745  0.516  0.238  1.0
  O  O18  1  0.759  0.477  0.729  1.0
  O  O19  1  0.978  0.765  0.797  1.0
  O  O20  1  0.477  0.759  0.271  1.0
  O  O21  1  0.255  0.484  0.238  1.0
  O  O22  1  0.241  0.523  0.729  1.0
  O  O23  1  0.516  0.745  0.762  1.0
[/CIF]
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