The material described by Ca2TaMoO6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) 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 two equivalent Ta(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Mo(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(4)Ca2Mo2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Mo(1) atoms to form OCa2Mo2 tetrahedra that share corners with two equivalent O(4)Ca2Mo2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. is represented by the CIF card [CIF]
data_Ca2TaMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.959
_cell_length_b   5.575
_cell_length_c   5.752
_cell_angle_alpha   89.629
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.189
_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  0.750  0.990  0.044  1.0
  Ca  Ca1  1  0.750  0.510  0.562  1.0
  Ca  Ca2  1  0.250  0.490  0.438  1.0
  Ca  Ca3  1  0.250  0.010  0.956  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.448  0.187  0.214  1.0
  O  O9  1  0.550  0.710  0.312  1.0
  O  O10  1  0.552  0.813  0.786  1.0
  O  O11  1  0.050  0.290  0.688  1.0
  O  O12  1  0.250  0.907  0.533  1.0
  O  O13  1  0.450  0.290  0.688  1.0
  O  O14  1  0.950  0.710  0.312  1.0
  O  O15  1  0.052  0.187  0.214  1.0
  O  O16  1  0.750  0.382  0.952  1.0
  O  O17  1  0.948  0.813  0.786  1.0
  O  O18  1  0.250  0.618  0.048  1.0
  O  O19  1  0.750  0.093  0.467  1.0
[/CIF]
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The material described by Ca2TaMoO6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) 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 two equivalent Ta(1)O6 octahedra and corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Mo(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Mo(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(4)Ca2Mo2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Mo(1) atoms to form OCa2Mo2 tetrahedra that share corners with two equivalent O(4)Ca2Mo2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. is represented by the CIF card [CIF]
data_Ca2TaMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.959
_cell_length_b   5.575
_cell_length_c   5.752
_cell_angle_alpha   89.629
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.189
_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  0.750  0.990  0.044  1.0
  Ca  Ca1  1  0.750  0.510  0.562  1.0
  Ca  Ca2  1  0.250  0.490  0.438  1.0
  Ca  Ca3  1  0.250  0.010  0.956  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Mo  Mo6  1  0.000  0.500  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.448  0.187  0.214  1.0
  O  O9  1  0.550  0.710  0.312  1.0
  O  O10  1  0.552  0.813  0.786  1.0
  O  O11  1  0.050  0.290  0.688  1.0
  O  O12  1  0.250  0.907  0.533  1.0
  O  O13  1  0.450  0.290  0.688  1.0
  O  O14  1  0.950  0.710  0.312  1.0
  O  O15  1  0.052  0.187  0.214  1.0
  O  O16  1  0.750  0.382  0.952  1.0
  O  O17  1  0.948  0.813  0.786  1.0
  O  O18  1  0.250  0.618  0.048  1.0
  O  O19  1  0.750  0.093  0.467  1.0
[/CIF]
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