The structure described by Ca2TaInO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one In(1) atom to form distorted corner-sharing OCa2TaIn tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one In(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one In(1) atom. is represented by the CIF file [CIF]
data_Ca2TaInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.574
_cell_length_c   9.758
_cell_angle_alpha   55.190
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.930
_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  0.445  0.236  0.750  1.0
  Ca  Ca1  1  0.555  0.764  0.250  1.0
  Ca  Ca2  1  0.945  0.764  0.750  1.0
  Ca  Ca3  1  0.055  0.236  0.250  1.0
  Ta  Ta4  1  0.000  0.500  0.500  1.0
  Ta  Ta5  1  0.500  0.500  0.000  1.0
  In  In6  1  0.000  0.000  0.000  1.0
  In  In7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.039  0.369  0.738  1.0
  O  O9  1  0.961  0.631  0.262  1.0
  O  O10  1  0.539  0.631  0.762  1.0
  O  O11  1  0.461  0.369  0.238  1.0
  O  O12  1  0.689  0.845  0.946  1.0
  O  O13  1  0.311  0.155  0.054  1.0
  O  O14  1  0.189  0.155  0.554  1.0
  O  O15  1  0.811  0.845  0.446  1.0
  O  O16  1  0.211  0.743  0.941  1.0
  O  O17  1  0.789  0.257  0.059  1.0
  O  O18  1  0.711  0.257  0.559  1.0
  O  O19  1  0.289  0.743  0.441  1.0
[/CIF]
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The structure described by Ca2TaInO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with six equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one In(1) atom to form distorted corner-sharing OCa2TaIn tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one In(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one In(1) atom. is represented by the CIF file [CIF]
data_Ca2TaInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.776
_cell_length_b   5.574
_cell_length_c   9.758
_cell_angle_alpha   55.190
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.930
_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  0.445  0.236  0.750  1.0
  Ca  Ca1  1  0.555  0.764  0.250  1.0
  Ca  Ca2  1  0.945  0.764  0.750  1.0
  Ca  Ca3  1  0.055  0.236  0.250  1.0
  Ta  Ta4  1  0.000  0.500  0.500  1.0
  Ta  Ta5  1  0.500  0.500  0.000  1.0
  In  In6  1  0.000  0.000  0.000  1.0
  In  In7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.039  0.369  0.738  1.0
  O  O9  1  0.961  0.631  0.262  1.0
  O  O10  1  0.539  0.631  0.762  1.0
  O  O11  1  0.461  0.369  0.238  1.0
  O  O12  1  0.689  0.845  0.946  1.0
  O  O13  1  0.311  0.155  0.054  1.0
  O  O14  1  0.189  0.155  0.554  1.0
  O  O15  1  0.811  0.845  0.446  1.0
  O  O16  1  0.211  0.743  0.941  1.0
  O  O17  1  0.789  0.257  0.059  1.0
  O  O18  1  0.711  0.257  0.559  1.0
  O  O19  1  0.289  0.743  0.441  1.0
[/CIF]
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