The compound described by CaV4O9 crystallizes in the tetragonal P4/n space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. is represented by the CIF card [CIF]
data_CaV4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.425
_cell_length_b   8.425
_cell_length_c   5.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   368.949
_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  0.000  0.500  0.158  1.0
  Ca  Ca1  1  0.500  0.000  0.842  1.0
  V  V2  1  0.090  0.785  0.627  1.0
  V  V3  1  0.215  0.090  0.373  1.0
  V  V4  1  0.715  0.590  0.627  1.0
  V  V5  1  0.590  0.285  0.373  1.0
  V  V6  1  0.910  0.215  0.627  1.0
  V  V7  1  0.285  0.410  0.627  1.0
  V  V8  1  0.410  0.715  0.373  1.0
  V  V9  1  0.785  0.910  0.373  1.0
  O  O10  1  0.000  0.000  0.500  1.0
  O  O11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.746  0.930  0.063  1.0
  O  O13  1  0.430  0.754  0.063  1.0
  O  O14  1  0.570  0.246  0.063  1.0
  O  O15  1  0.254  0.070  0.063  1.0
  O  O16  1  0.754  0.570  0.937  1.0
  O  O17  1  0.070  0.746  0.937  1.0
  O  O18  1  0.930  0.254  0.937  1.0
  O  O19  1  0.246  0.430  0.937  1.0
  O  O20  1  0.107  0.293  0.461  1.0
  O  O21  1  0.793  0.393  0.461  1.0
  O  O22  1  0.207  0.607  0.461  1.0
  O  O23  1  0.893  0.707  0.461  1.0
  O  O24  1  0.607  0.793  0.539  1.0
  O  O25  1  0.707  0.107  0.539  1.0
  O  O26  1  0.293  0.893  0.539  1.0
  O  O27  1  0.393  0.207  0.539  1.0
[/CIF]
.
The compound described by CaV4O9 crystallizes in the tetragonal P4/n space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. is represented by the CIF card [CIF]
data_CaV4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.425
_cell_length_b   8.425
_cell_length_c   5.198
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   368.949
_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  0.000  0.500  0.158  1.0
  Ca  Ca1  1  0.500  0.000  0.842  1.0
  V  V2  1  0.090  0.785  0.627  1.0
  V  V3  1  0.215  0.090  0.373  1.0
  V  V4  1  0.715  0.590  0.627  1.0
  V  V5  1  0.590  0.285  0.373  1.0
  V  V6  1  0.910  0.215  0.627  1.0
  V  V7  1  0.285  0.410  0.627  1.0
  V  V8  1  0.410  0.715  0.373  1.0
  V  V9  1  0.785  0.910  0.373  1.0
  O  O10  1  0.000  0.000  0.500  1.0
  O  O11  1  0.500  0.500  0.500  1.0
  O  O12  1  0.746  0.930  0.063  1.0
  O  O13  1  0.430  0.754  0.063  1.0
  O  O14  1  0.570  0.246  0.063  1.0
  O  O15  1  0.254  0.070  0.063  1.0
  O  O16  1  0.754  0.570  0.937  1.0
  O  O17  1  0.070  0.746  0.937  1.0
  O  O18  1  0.930  0.254  0.937  1.0
  O  O19  1  0.246  0.430  0.937  1.0
  O  O20  1  0.107  0.293  0.461  1.0
  O  O21  1  0.793  0.393  0.461  1.0
  O  O22  1  0.207  0.607  0.461  1.0
  O  O23  1  0.893  0.707  0.461  1.0
  O  O24  1  0.607  0.793  0.539  1.0
  O  O25  1  0.707  0.107  0.539  1.0
  O  O26  1  0.293  0.893  0.539  1.0
  O  O27  1  0.393  0.207  0.539  1.0
[/CIF]
.