The material described by CaCu3(WO3)4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent W(3)O6 octahedra, and faces with two equivalent W(4)O6 octahedra. There are four inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the third W site, W(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the fourth W site, W(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one W(2), one W(4), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one W(1), one W(3), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one W(2), one W(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one W(3), one W(4), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the fifth O site, O(5) is bonded to one Ca(1), one W(1), one W(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one W(1), one W(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.713
_cell_length_b   6.707
_cell_length_c   6.694
_cell_angle_alpha   109.500
_cell_angle_beta   109.436
_cell_angle_gamma   109.521
_symmetry_Int_Tables_number   1
_cell_volume   231.881
_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
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  1.000  0.500  1.0
  W  W4  1  0.000  0.000  0.500  1.0
  W  W5  1  0.000  0.500  0.000  1.0
  W  W6  1  0.500  0.500  0.500  1.0
  W  W7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.825  0.299  0.121  1.0
  O  O9  1  0.175  0.701  0.879  1.0
  O  O10  1  0.822  0.704  0.524  1.0
  O  O11  1  0.284  0.475  0.167  1.0
  O  O12  1  0.476  0.177  0.299  1.0
  O  O13  1  0.123  0.824  0.299  1.0
  O  O14  1  0.718  0.886  0.190  1.0
  O  O15  1  0.524  0.823  0.701  1.0
  O  O16  1  0.178  0.296  0.476  1.0
  O  O17  1  0.716  0.525  0.833  1.0
  O  O18  1  0.877  0.176  0.701  1.0
  O  O19  1  0.282  0.114  0.810  1.0
[/CIF]
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The material described by CaCu3(WO3)4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent W(1)O6 octahedra, faces with two equivalent W(2)O6 octahedra, faces with two equivalent W(3)O6 octahedra, and faces with two equivalent W(4)O6 octahedra. There are four inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the second W site, W(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(3)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the third W site, W(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the fourth W site, W(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, corners with two equivalent W(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 37-39°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(5) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one W(2), one W(4), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one W(1), one W(3), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the third O site, O(3) is bonded to one Ca(1), one W(2), one W(3), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one W(3), one W(4), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the fifth O site, O(5) is bonded to one Ca(1), one W(1), one W(2), and one Cu(3) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. In the sixth O site, O(6) is bonded to one Ca(1), one W(1), one W(4), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OCaCuW2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaCu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.713
_cell_length_b   6.707
_cell_length_c   6.694
_cell_angle_alpha   109.500
_cell_angle_beta   109.436
_cell_angle_gamma   109.521
_symmetry_Int_Tables_number   1
_cell_volume   231.881
_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
  Cu  Cu1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  Cu  Cu3  1  0.500  1.000  0.500  1.0
  W  W4  1  0.000  0.000  0.500  1.0
  W  W5  1  0.000  0.500  0.000  1.0
  W  W6  1  0.500  0.500  0.500  1.0
  W  W7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.825  0.299  0.121  1.0
  O  O9  1  0.175  0.701  0.879  1.0
  O  O10  1  0.822  0.704  0.524  1.0
  O  O11  1  0.284  0.475  0.167  1.0
  O  O12  1  0.476  0.177  0.299  1.0
  O  O13  1  0.123  0.824  0.299  1.0
  O  O14  1  0.718  0.886  0.190  1.0
  O  O15  1  0.524  0.823  0.701  1.0
  O  O16  1  0.178  0.296  0.476  1.0
  O  O17  1  0.716  0.525  0.833  1.0
  O  O18  1  0.877  0.176  0.701  1.0
  O  O19  1  0.282  0.114  0.810  1.0
[/CIF]
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