The compound described by CaV2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.277
_cell_length_b   6.277
_cell_length_c   6.277
_cell_angle_alpha   120.149
_cell_angle_beta   119.726
_cell_angle_gamma   90.108
_symmetry_Int_Tables_number   1
_cell_volume   175.053
_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
  Ca  Ca0  1  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.885  0.135  0.750  1.0
  V  V3  1  0.115  0.865  0.250  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.737  0.728  0.010  1.0
  O  O7  1  0.241  0.725  0.984  1.0
  O  O8  1  0.218  0.728  0.490  1.0
  O  O9  1  0.241  0.257  0.516  1.0
  O  O10  1  0.759  0.743  0.484  1.0
  O  O11  1  0.759  0.275  0.016  1.0
  O  O12  1  0.782  0.272  0.510  1.0
  O  O13  1  0.263  0.272  0.990  1.0
[/CIF]
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The compound described by CaV2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent Ca(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Ca(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Ca(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. is represented by the CIF file [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.277
_cell_length_b   6.277
_cell_length_c   6.277
_cell_angle_alpha   120.149
_cell_angle_beta   119.726
_cell_angle_gamma   90.108
_symmetry_Int_Tables_number   1
_cell_volume   175.053
_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
  Ca  Ca0  1  0.500  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.500  0.500  1.0
  V  V2  1  0.885  0.135  0.750  1.0
  V  V3  1  0.115  0.865  0.250  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.737  0.728  0.010  1.0
  O  O7  1  0.241  0.725  0.984  1.0
  O  O8  1  0.218  0.728  0.490  1.0
  O  O9  1  0.241  0.257  0.516  1.0
  O  O10  1  0.759  0.743  0.484  1.0
  O  O11  1  0.759  0.275  0.016  1.0
  O  O12  1  0.782  0.272  0.510  1.0
  O  O13  1  0.263  0.272  0.990  1.0
[/CIF]
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