The material described by CaW2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. W(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing WO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent W(1) atoms to form corner-sharing OCa2W2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one W(1) atom. is represented by the CIF file [CIF]
data_CaW2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.631
_cell_length_b   5.162
_cell_length_c   13.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.335
_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  0.955  0.000  1.0
  Ca  Ca1  1  0.500  0.045  0.500  1.0
  W  W2  1  0.500  0.473  0.854  1.0
  W  W3  1  0.000  0.527  0.646  1.0
  W  W4  1  0.000  0.527  0.354  1.0
  W  W5  1  0.500  0.473  0.146  1.0
  O  O6  1  0.000  0.369  0.500  1.0
  O  O7  1  0.500  0.631  0.000  1.0
  O  O8  1  0.000  0.611  0.813  1.0
  O  O9  1  0.500  0.389  0.687  1.0
  O  O10  1  0.000  0.611  0.187  1.0
  O  O11  1  0.500  0.389  0.313  1.0
  O  O12  1  0.500  0.118  0.109  1.0
  O  O13  1  0.000  0.882  0.391  1.0
  O  O14  1  0.000  0.882  0.609  1.0
  O  O15  1  0.500  0.118  0.891  1.0
[/CIF]
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The material described by CaW2O5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. W(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing WO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent W(1) atoms to form corner-sharing OCa2W2 tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one W(1) atom. is represented by the CIF file [CIF]
data_CaW2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.631
_cell_length_b   5.162
_cell_length_c   13.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.335
_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  0.955  0.000  1.0
  Ca  Ca1  1  0.500  0.045  0.500  1.0
  W  W2  1  0.500  0.473  0.854  1.0
  W  W3  1  0.000  0.527  0.646  1.0
  W  W4  1  0.000  0.527  0.354  1.0
  W  W5  1  0.500  0.473  0.146  1.0
  O  O6  1  0.000  0.369  0.500  1.0
  O  O7  1  0.500  0.631  0.000  1.0
  O  O8  1  0.000  0.611  0.813  1.0
  O  O9  1  0.500  0.389  0.687  1.0
  O  O10  1  0.000  0.611  0.187  1.0
  O  O11  1  0.500  0.389  0.313  1.0
  O  O12  1  0.500  0.118  0.109  1.0
  O  O13  1  0.000  0.882  0.391  1.0
  O  O14  1  0.000  0.882  0.609  1.0
  O  O15  1  0.500  0.118  0.891  1.0
[/CIF]
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