The compound described by Ca2WTeO6 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. W(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Te(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one W(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one W(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OCa2TeW trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one W(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OCa2TeW trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2TeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.170
_cell_length_b   5.742
_cell_length_c   9.387
_cell_angle_alpha   57.648
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.954
_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  0.478  0.223  0.766  1.0
  Ca  Ca1  1  0.978  0.777  0.734  1.0
  Ca  Ca2  1  0.522  0.777  0.234  1.0
  Ca  Ca3  1  0.022  0.223  0.266  1.0
  Te  Te4  1  0.500  0.000  0.500  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  W  W6  1  0.500  0.500  0.000  1.0
  W  W7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.274  0.473  0.875  1.0
  O  O9  1  0.774  0.527  0.625  1.0
  O  O10  1  0.726  0.527  0.125  1.0
  O  O11  1  0.226  0.473  0.375  1.0
  O  O12  1  0.329  0.782  0.020  1.0
  O  O13  1  0.829  0.218  0.480  1.0
  O  O14  1  0.671  0.218  0.980  1.0
  O  O15  1  0.171  0.782  0.520  1.0
  O  O16  1  0.115  0.184  0.719  1.0
  O  O17  1  0.615  0.816  0.781  1.0
  O  O18  1  0.385  0.184  0.219  1.0
  O  O19  1  0.885  0.816  0.281  1.0
[/CIF]
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The compound described by Ca2WTeO6 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. W(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Te(1) is bonded in a distorted square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one W(1) atom. In the second O site, O(2) is bonded to two equivalent Ca(1), one W(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OCa2TeW trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ca(1), one W(1), and one Te(1) atom to form a mixture of distorted corner and edge-sharing OCa2TeW trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2TeWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.170
_cell_length_b   5.742
_cell_length_c   9.387
_cell_angle_alpha   57.648
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.954
_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  0.478  0.223  0.766  1.0
  Ca  Ca1  1  0.978  0.777  0.734  1.0
  Ca  Ca2  1  0.522  0.777  0.234  1.0
  Ca  Ca3  1  0.022  0.223  0.266  1.0
  Te  Te4  1  0.500  0.000  0.500  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  W  W6  1  0.500  0.500  0.000  1.0
  W  W7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.274  0.473  0.875  1.0
  O  O9  1  0.774  0.527  0.625  1.0
  O  O10  1  0.726  0.527  0.125  1.0
  O  O11  1  0.226  0.473  0.375  1.0
  O  O12  1  0.329  0.782  0.020  1.0
  O  O13  1  0.829  0.218  0.480  1.0
  O  O14  1  0.671  0.218  0.980  1.0
  O  O15  1  0.171  0.782  0.520  1.0
  O  O16  1  0.115  0.184  0.719  1.0
  O  O17  1  0.615  0.816  0.781  1.0
  O  O18  1  0.385  0.184  0.219  1.0
  O  O19  1  0.885  0.816  0.281  1.0
[/CIF]
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