The material described by CaZrV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent V(1)O4 tetrahedra and edges with two equivalent V(2)O4 tetrahedra. Zr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to four equivalent O(1) atoms to form distorted VO4 tetrahedra that share corners with four equivalent Ca(1)O8 hexagonal bipyramids. In the second V site, V(2) is bonded to four equivalent O(2) atoms to form VO4 tetrahedra that share edges with two equivalent Ca(1)O8 hexagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one V(2) atom. is represented by the CIF card [CIF]
data_CaZrV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.919
_cell_length_b   5.919
_cell_length_c   5.919
_cell_angle_alpha   106.114
_cell_angle_beta   106.114
_cell_angle_gamma   116.417
_symmetry_Int_Tables_number   1
_cell_volume   157.852
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  V  V2  1  0.750  0.250  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.941  0.619  0.678  1.0
  O  O5  1  0.470  0.666  0.803  1.0
  O  O6  1  0.863  0.666  0.197  1.0
  O  O7  1  0.941  0.263  0.322  1.0
  O  O8  1  0.334  0.137  0.803  1.0
  O  O9  1  0.737  0.059  0.678  1.0
  O  O10  1  0.381  0.059  0.322  1.0
  O  O11  1  0.334  0.530  0.197  1.0
[/CIF]
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The material described by CaZrV2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. Ca(1) is bonded to four equivalent O(1) and four equivalent O(2) atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent V(1)O4 tetrahedra and edges with two equivalent V(2)O4 tetrahedra. Zr(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to four equivalent O(1) atoms to form distorted VO4 tetrahedra that share corners with four equivalent Ca(1)O8 hexagonal bipyramids. In the second V site, V(2) is bonded to four equivalent O(2) atoms to form VO4 tetrahedra that share edges with two equivalent Ca(1)O8 hexagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Zr(1), and one V(2) atom. is represented by the CIF card [CIF]
data_CaZrV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.919
_cell_length_b   5.919
_cell_length_c   5.919
_cell_angle_alpha   106.114
_cell_angle_beta   106.114
_cell_angle_gamma   116.417
_symmetry_Int_Tables_number   1
_cell_volume   157.852
_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  0.000  0.000  0.000  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  V  V2  1  0.750  0.250  0.500  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.941  0.619  0.678  1.0
  O  O5  1  0.470  0.666  0.803  1.0
  O  O6  1  0.863  0.666  0.197  1.0
  O  O7  1  0.941  0.263  0.322  1.0
  O  O8  1  0.334  0.137  0.803  1.0
  O  O9  1  0.737  0.059  0.678  1.0
  O  O10  1  0.381  0.059  0.322  1.0
  O  O11  1  0.334  0.530  0.197  1.0
[/CIF]
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