The material structure described by CaCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to four equivalent O(3) atoms. In the third V site, V(3) is bonded in a tetrahedral geometry to four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ce(2), and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ce(2), and one V(3) atom. is represented by the CIF card [CIF]
data_CaCe3V4O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.348
_cell_length_b   7.348
_cell_length_c   6.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.855
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ce  Ce1  1  0.000  0.000  0.000  1.0
  Ce  Ce2  1  0.000  0.500  0.750  1.0
  Ce  Ce3  1  0.500  0.000  0.250  1.0
  V  V4  1  0.500  0.000  0.749  1.0
  V  V5  1  0.000  0.500  0.251  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.316  0.000  0.924  1.0
  O  O9  1  0.822  0.500  0.423  1.0
  O  O10  1  0.000  0.182  0.673  1.0
  O  O11  1  0.500  0.686  0.168  1.0
  O  O12  1  0.000  0.818  0.673  1.0
  O  O13  1  0.500  0.314  0.168  1.0
  O  O14  1  0.684  0.000  0.924  1.0
  O  O15  1  0.178  0.500  0.423  1.0
  O  O16  1  0.182  0.000  0.327  1.0
  O  O17  1  0.686  0.500  0.832  1.0
  O  O18  1  0.500  0.822  0.577  1.0
  O  O19  1  0.000  0.316  0.076  1.0
  O  O20  1  0.500  0.178  0.577  1.0
  O  O21  1  0.000  0.684  0.076  1.0
  O  O22  1  0.818  0.000  0.327  1.0
  O  O23  1  0.314  0.500  0.832  1.0
[/CIF]
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The material structure described by CaCe3V4O16 is Zircon-derived structured and crystallizes in the tetragonal P-4m2 space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(4) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(3) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second V site, V(2) is bonded in a tetrahedral geometry to four equivalent O(3) atoms. In the third V site, V(3) is bonded in a tetrahedral geometry to four equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Ce(2), and one V(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ce(1), one Ce(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Ce(2), and one V(3) atom. is represented by the CIF card [CIF]
data_CaCe3V4O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.348
_cell_length_b   7.348
_cell_length_c   6.480
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.855
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Ce  Ce1  1  0.000  0.000  0.000  1.0
  Ce  Ce2  1  0.000  0.500  0.750  1.0
  Ce  Ce3  1  0.500  0.000  0.250  1.0
  V  V4  1  0.500  0.000  0.749  1.0
  V  V5  1  0.000  0.500  0.251  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.316  0.000  0.924  1.0
  O  O9  1  0.822  0.500  0.423  1.0
  O  O10  1  0.000  0.182  0.673  1.0
  O  O11  1  0.500  0.686  0.168  1.0
  O  O12  1  0.000  0.818  0.673  1.0
  O  O13  1  0.500  0.314  0.168  1.0
  O  O14  1  0.684  0.000  0.924  1.0
  O  O15  1  0.178  0.500  0.423  1.0
  O  O16  1  0.182  0.000  0.327  1.0
  O  O17  1  0.686  0.500  0.832  1.0
  O  O18  1  0.500  0.822  0.577  1.0
  O  O19  1  0.000  0.316  0.076  1.0
  O  O20  1  0.500  0.178  0.577  1.0
  O  O21  1  0.000  0.684  0.076  1.0
  O  O22  1  0.818  0.000  0.327  1.0
  O  O23  1  0.314  0.500  0.832  1.0
[/CIF]
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