The material described by CaTa2O6 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Ta2 tetrahedra. is represented by the CIF file [CIF]
data_CaTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.375
_cell_length_b   7.512
_cell_length_c   11.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.640
_cell_formula_units_Z   4
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  0.459  0.750  0.042  1.0
  Ca  Ca1  1  0.959  0.250  0.458  1.0
  Ca  Ca2  1  0.541  0.250  0.958  1.0
  Ca  Ca3  1  0.041  0.750  0.542  1.0
  Ta  Ta4  1  0.538  0.494  0.641  1.0
  Ta  Ta5  1  0.038  0.506  0.859  1.0
  Ta  Ta6  1  0.462  0.994  0.359  1.0
  Ta  Ta7  1  0.962  0.006  0.141  1.0
  Ta  Ta8  1  0.038  0.994  0.859  1.0
  Ta  Ta9  1  0.538  0.006  0.641  1.0
  Ta  Ta10  1  0.962  0.494  0.141  1.0
  Ta  Ta11  1  0.462  0.506  0.359  1.0
  O  O12  1  0.664  0.250  0.622  1.0
  O  O13  1  0.164  0.750  0.878  1.0
  O  O14  1  0.336  0.750  0.378  1.0
  O  O15  1  0.836  0.250  0.122  1.0
  O  O16  1  0.448  0.750  0.645  1.0
  O  O17  1  0.948  0.250  0.855  1.0
  O  O18  1  0.552  0.250  0.355  1.0
  O  O19  1  0.052  0.750  0.145  1.0
  O  O20  1  0.130  0.439  0.288  1.0
  O  O21  1  0.630  0.561  0.212  1.0
  O  O22  1  0.870  0.939  0.712  1.0
  O  O23  1  0.370  0.061  0.788  1.0
  O  O24  1  0.771  0.959  0.976  1.0
  O  O25  1  0.271  0.041  0.524  1.0
  O  O26  1  0.229  0.459  0.024  1.0
  O  O27  1  0.729  0.541  0.476  1.0
  O  O28  1  0.229  0.041  0.024  1.0
  O  O29  1  0.729  0.959  0.476  1.0
  O  O30  1  0.771  0.541  0.976  1.0
  O  O31  1  0.271  0.459  0.524  1.0
  O  O32  1  0.630  0.939  0.212  1.0
  O  O33  1  0.130  0.061  0.288  1.0
  O  O34  1  0.370  0.439  0.788  1.0
  O  O35  1  0.870  0.561  0.712  1.0
[/CIF]
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The material described by CaTa2O6 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 28-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Ta2 tetrahedra. is represented by the CIF file [CIF]
data_CaTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.375
_cell_length_b   7.512
_cell_length_c   11.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   448.640
_cell_formula_units_Z   4
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  0.459  0.750  0.042  1.0
  Ca  Ca1  1  0.959  0.250  0.458  1.0
  Ca  Ca2  1  0.541  0.250  0.958  1.0
  Ca  Ca3  1  0.041  0.750  0.542  1.0
  Ta  Ta4  1  0.538  0.494  0.641  1.0
  Ta  Ta5  1  0.038  0.506  0.859  1.0
  Ta  Ta6  1  0.462  0.994  0.359  1.0
  Ta  Ta7  1  0.962  0.006  0.141  1.0
  Ta  Ta8  1  0.038  0.994  0.859  1.0
  Ta  Ta9  1  0.538  0.006  0.641  1.0
  Ta  Ta10  1  0.962  0.494  0.141  1.0
  Ta  Ta11  1  0.462  0.506  0.359  1.0
  O  O12  1  0.664  0.250  0.622  1.0
  O  O13  1  0.164  0.750  0.878  1.0
  O  O14  1  0.336  0.750  0.378  1.0
  O  O15  1  0.836  0.250  0.122  1.0
  O  O16  1  0.448  0.750  0.645  1.0
  O  O17  1  0.948  0.250  0.855  1.0
  O  O18  1  0.552  0.250  0.355  1.0
  O  O19  1  0.052  0.750  0.145  1.0
  O  O20  1  0.130  0.439  0.288  1.0
  O  O21  1  0.630  0.561  0.212  1.0
  O  O22  1  0.870  0.939  0.712  1.0
  O  O23  1  0.370  0.061  0.788  1.0
  O  O24  1  0.771  0.959  0.976  1.0
  O  O25  1  0.271  0.041  0.524  1.0
  O  O26  1  0.229  0.459  0.024  1.0
  O  O27  1  0.729  0.541  0.476  1.0
  O  O28  1  0.229  0.041  0.024  1.0
  O  O29  1  0.729  0.959  0.476  1.0
  O  O30  1  0.771  0.541  0.976  1.0
  O  O31  1  0.271  0.459  0.524  1.0
  O  O32  1  0.630  0.939  0.212  1.0
  O  O33  1  0.130  0.061  0.288  1.0
  O  O34  1  0.370  0.439  0.788  1.0
  O  O35  1  0.870  0.561  0.712  1.0
[/CIF]
.