The material described by Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OCa3Te tetrahedra. is represented by the CIF file [CIF]
data_Ca3TeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.820
_cell_length_c   8.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.342
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.385
_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  0.016  0.555  0.745  1.0
  Ca  Ca1  1  0.484  0.055  0.755  1.0
  Ca  Ca2  1  0.984  0.445  0.255  1.0
  Ca  Ca3  1  0.516  0.945  0.245  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  Ca  Ca5  1  0.000  0.000  0.500  1.0
  Te  Te6  1  0.500  0.500  0.500  1.0
  Te  Te7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.670  0.227  0.430  1.0
  O  O9  1  0.830  0.727  0.070  1.0
  O  O10  1  0.330  0.773  0.570  1.0
  O  O11  1  0.170  0.273  0.930  1.0
  O  O12  1  0.220  0.321  0.549  1.0
  O  O13  1  0.280  0.821  0.951  1.0
  O  O14  1  0.780  0.679  0.451  1.0
  O  O15  1  0.720  0.179  0.049  1.0
  O  O16  1  0.113  0.054  0.224  1.0
  O  O17  1  0.387  0.554  0.276  1.0
  O  O18  1  0.887  0.946  0.776  1.0
  O  O19  1  0.613  0.446  0.724  1.0
[/CIF]
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The material described by Ca3TeO6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. Te(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TeO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), three equivalent Ca(1), and one Te(1) atom. In the third O site, O(3) is bonded to one Ca(2), two equivalent Ca(1), and one Te(1) atom to form distorted corner-sharing OCa3Te tetrahedra. is represented by the CIF file [CIF]
data_Ca3TeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.574
_cell_length_b   5.820
_cell_length_c   8.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.342
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.385
_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  0.016  0.555  0.745  1.0
  Ca  Ca1  1  0.484  0.055  0.755  1.0
  Ca  Ca2  1  0.984  0.445  0.255  1.0
  Ca  Ca3  1  0.516  0.945  0.245  1.0
  Ca  Ca4  1  0.500  0.500  0.000  1.0
  Ca  Ca5  1  0.000  0.000  0.500  1.0
  Te  Te6  1  0.500  0.500  0.500  1.0
  Te  Te7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.670  0.227  0.430  1.0
  O  O9  1  0.830  0.727  0.070  1.0
  O  O10  1  0.330  0.773  0.570  1.0
  O  O11  1  0.170  0.273  0.930  1.0
  O  O12  1  0.220  0.321  0.549  1.0
  O  O13  1  0.280  0.821  0.951  1.0
  O  O14  1  0.780  0.679  0.451  1.0
  O  O15  1  0.720  0.179  0.049  1.0
  O  O16  1  0.113  0.054  0.224  1.0
  O  O17  1  0.387  0.554  0.276  1.0
  O  O18  1  0.887  0.946  0.776  1.0
  O  O19  1  0.613  0.446  0.724  1.0
[/CIF]
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