The compound described by Ca2V3O8 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing VO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OCa2V2 tetrahedra. is represented by the CIF card [CIF]
data_Ca2V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.374
_cell_length_b   6.374
_cell_length_c   4.885
_cell_angle_alpha   71.641
_cell_angle_beta   71.641
_cell_angle_gamma   57.880
_symmetry_Int_Tables_number   1
_cell_volume   156.832
_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  0.725  0.725  0.339  1.0
  Ca  Ca1  1  0.275  0.275  0.661  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.729  0.271  0.000  1.0
  V  V4  1  0.271  0.729  0.000  1.0
  O  O5  1  0.395  0.395  0.960  1.0
  O  O6  1  0.605  0.605  0.040  1.0
  O  O7  1  0.901  0.901  0.895  1.0
  O  O8  1  0.099  0.099  0.105  1.0
  O  O9  1  0.323  0.884  0.612  1.0
  O  O10  1  0.884  0.323  0.612  1.0
  O  O11  1  0.116  0.677  0.388  1.0
  O  O12  1  0.677  0.116  0.388  1.0
[/CIF]
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The compound described by Ca2V3O8 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing VO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OCa2V2 tetrahedra. is represented by the CIF card [CIF]
data_Ca2V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.374
_cell_length_b   6.374
_cell_length_c   4.885
_cell_angle_alpha   71.641
_cell_angle_beta   71.641
_cell_angle_gamma   57.880
_symmetry_Int_Tables_number   1
_cell_volume   156.832
_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  0.725  0.725  0.339  1.0
  Ca  Ca1  1  0.275  0.275  0.661  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.729  0.271  0.000  1.0
  V  V4  1  0.271  0.729  0.000  1.0
  O  O5  1  0.395  0.395  0.960  1.0
  O  O6  1  0.605  0.605  0.040  1.0
  O  O7  1  0.901  0.901  0.895  1.0
  O  O8  1  0.099  0.099  0.105  1.0
  O  O9  1  0.323  0.884  0.612  1.0
  O  O10  1  0.884  0.323  0.612  1.0
  O  O11  1  0.116  0.677  0.388  1.0
  O  O12  1  0.677  0.116  0.388  1.0
[/CIF]
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