The material structure described by NaCaTiTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ca(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ca(1), one Ti(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_NaCaTaTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.551
_cell_length_b   5.456
_cell_length_c   9.486
_cell_angle_alpha   54.817
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.825
_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
  Na  Na0  1  0.226  0.746  0.250  1.0
  Na  Na1  1  0.774  0.746  0.750  1.0
  Ca  Ca2  1  0.705  0.263  0.250  1.0
  Ca  Ca3  1  0.295  0.263  0.750  1.0
  Ta  Ta4  1  0.244  0.506  1.000  1.0
  Ta  Ta5  1  0.756  0.506  0.500  1.0
  Ti  Ti6  1  0.245  0.009  0.497  1.0
  Ti  Ti7  1  0.755  0.009  0.997  1.0
  O  O8  1  0.732  0.173  0.752  1.0
  O  O9  1  0.470  0.315  0.462  1.0
  O  O10  1  0.469  0.741  0.039  1.0
  O  O11  1  0.962  0.249  0.457  1.0
  O  O12  1  0.957  0.664  0.044  1.0
  O  O13  1  0.233  0.834  0.749  1.0
  O  O14  1  0.268  0.173  0.252  1.0
  O  O15  1  0.530  0.315  0.962  1.0
  O  O16  1  0.531  0.741  0.539  1.0
  O  O17  1  0.038  0.249  0.957  1.0
  O  O18  1  0.043  0.664  0.544  1.0
  O  O19  1  0.767  0.834  0.249  1.0
[/CIF]
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The material structure described by NaCaTiTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Na(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ca(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Ca(1), one Ti(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), one Ca(1), one Ti(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_NaCaTaTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.551
_cell_length_b   5.456
_cell_length_c   9.486
_cell_angle_alpha   54.817
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.825
_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
  Na  Na0  1  0.226  0.746  0.250  1.0
  Na  Na1  1  0.774  0.746  0.750  1.0
  Ca  Ca2  1  0.705  0.263  0.250  1.0
  Ca  Ca3  1  0.295  0.263  0.750  1.0
  Ta  Ta4  1  0.244  0.506  1.000  1.0
  Ta  Ta5  1  0.756  0.506  0.500  1.0
  Ti  Ti6  1  0.245  0.009  0.497  1.0
  Ti  Ti7  1  0.755  0.009  0.997  1.0
  O  O8  1  0.732  0.173  0.752  1.0
  O  O9  1  0.470  0.315  0.462  1.0
  O  O10  1  0.469  0.741  0.039  1.0
  O  O11  1  0.962  0.249  0.457  1.0
  O  O12  1  0.957  0.664  0.044  1.0
  O  O13  1  0.233  0.834  0.749  1.0
  O  O14  1  0.268  0.173  0.252  1.0
  O  O15  1  0.530  0.315  0.962  1.0
  O  O16  1  0.531  0.741  0.539  1.0
  O  O17  1  0.038  0.249  0.957  1.0
  O  O18  1  0.043  0.664  0.544  1.0
  O  O19  1  0.767  0.834  0.249  1.0
[/CIF]
.