The material structure described by Ca2TiTa2O8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(4), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. Ta(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Ta(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Ta2TiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.921
_cell_length_b   9.921
_cell_length_c   5.470
_cell_angle_alpha   88.721
_cell_angle_beta   88.721
_cell_angle_gamma   37.350
_symmetry_Int_Tables_number   1
_cell_volume   326.531
_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  0.887  0.527  0.755  1.0
  Ca  Ca1  1  0.473  0.113  0.745  1.0
  Ca  Ca2  1  0.113  0.473  0.245  1.0
  Ca  Ca3  1  0.527  0.887  0.255  1.0
  Ta  Ta4  1  0.035  0.743  0.761  1.0
  Ta  Ta5  1  0.257  0.965  0.739  1.0
  Ta  Ta6  1  0.965  0.257  0.239  1.0
  Ta  Ta7  1  0.743  0.035  0.261  1.0
  Ti  Ti8  1  0.616  0.384  0.750  1.0
  Ti  Ti9  1  0.384  0.616  0.250  1.0
  O  O10  1  0.068  0.794  0.098  1.0
  O  O11  1  0.206  0.932  0.402  1.0
  O  O12  1  0.932  0.206  0.902  1.0
  O  O13  1  0.794  0.068  0.598  1.0
  O  O14  1  0.298  0.591  0.583  1.0
  O  O15  1  0.409  0.702  0.917  1.0
  O  O16  1  0.702  0.409  0.417  1.0
  O  O17  1  0.591  0.298  0.083  1.0
  O  O18  1  0.881  0.760  0.494  1.0
  O  O19  1  0.240  0.119  0.006  1.0
  O  O20  1  0.471  0.160  0.340  1.0
  O  O21  1  0.840  0.529  0.160  1.0
  O  O22  1  0.529  0.840  0.660  1.0
  O  O23  1  0.160  0.471  0.840  1.0
  O  O24  1  0.760  0.881  0.994  1.0
  O  O25  1  0.119  0.240  0.506  1.0
[/CIF]
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The material structure described by Ca2TiTa2O8 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), three equivalent O(4), and four equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. Ta(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Ti(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Ta(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ca(1) and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OCa3Ta trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2Ta2TiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.921
_cell_length_b   9.921
_cell_length_c   5.470
_cell_angle_alpha   88.721
_cell_angle_beta   88.721
_cell_angle_gamma   37.350
_symmetry_Int_Tables_number   1
_cell_volume   326.531
_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  0.887  0.527  0.755  1.0
  Ca  Ca1  1  0.473  0.113  0.745  1.0
  Ca  Ca2  1  0.113  0.473  0.245  1.0
  Ca  Ca3  1  0.527  0.887  0.255  1.0
  Ta  Ta4  1  0.035  0.743  0.761  1.0
  Ta  Ta5  1  0.257  0.965  0.739  1.0
  Ta  Ta6  1  0.965  0.257  0.239  1.0
  Ta  Ta7  1  0.743  0.035  0.261  1.0
  Ti  Ti8  1  0.616  0.384  0.750  1.0
  Ti  Ti9  1  0.384  0.616  0.250  1.0
  O  O10  1  0.068  0.794  0.098  1.0
  O  O11  1  0.206  0.932  0.402  1.0
  O  O12  1  0.932  0.206  0.902  1.0
  O  O13  1  0.794  0.068  0.598  1.0
  O  O14  1  0.298  0.591  0.583  1.0
  O  O15  1  0.409  0.702  0.917  1.0
  O  O16  1  0.702  0.409  0.417  1.0
  O  O17  1  0.591  0.298  0.083  1.0
  O  O18  1  0.881  0.760  0.494  1.0
  O  O19  1  0.240  0.119  0.006  1.0
  O  O20  1  0.471  0.160  0.340  1.0
  O  O21  1  0.840  0.529  0.160  1.0
  O  O22  1  0.529  0.840  0.660  1.0
  O  O23  1  0.160  0.471  0.840  1.0
  O  O24  1  0.760  0.881  0.994  1.0
  O  O25  1  0.119  0.240  0.506  1.0
[/CIF]
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