The material structure described by Ca2TaVO6 is Orthorhombic Perovskite-derived structured and 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. 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 V(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 V(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(3)Ca2Ta2 tetrahedra and corners with two equivalent O(4)Ca2V2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent V(1) atoms to form distorted OCa2V2 tetrahedra that share corners with two equivalent O(3)Ca2Ta2 tetrahedra and corners with two equivalent O(4)Ca2V2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TaVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.753
_cell_length_b   5.493
_cell_length_c   5.676
_cell_angle_alpha   89.865
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.710
_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  0.987  0.043  1.0
  Ca  Ca1  1  0.750  0.514  0.562  1.0
  Ca  Ca2  1  0.250  0.486  0.438  1.0
  Ca  Ca3  1  0.250  0.013  0.957  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.452  0.196  0.213  1.0
  O  O9  1  0.545  0.710  0.302  1.0
  O  O10  1  0.548  0.804  0.787  1.0
  O  O11  1  0.045  0.290  0.698  1.0
  O  O12  1  0.250  0.906  0.528  1.0
  O  O13  1  0.455  0.290  0.698  1.0
  O  O14  1  0.955  0.710  0.302  1.0
  O  O15  1  0.048  0.196  0.213  1.0
  O  O16  1  0.750  0.421  0.980  1.0
  O  O17  1  0.952  0.804  0.787  1.0
  O  O18  1  0.250  0.579  0.020  1.0
  O  O19  1  0.750  0.094  0.472  1.0
[/CIF]
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The material structure described by Ca2TaVO6 is Orthorhombic Perovskite-derived structured and 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-31°. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. 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 V(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 V(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(3)Ca2Ta2 tetrahedra and corners with two equivalent O(4)Ca2V2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent V(1) atoms to form distorted OCa2V2 tetrahedra that share corners with two equivalent O(3)Ca2Ta2 tetrahedra and corners with two equivalent O(4)Ca2V2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TaVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.753
_cell_length_b   5.493
_cell_length_c   5.676
_cell_angle_alpha   89.865
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   241.710
_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  0.987  0.043  1.0
  Ca  Ca1  1  0.750  0.514  0.562  1.0
  Ca  Ca2  1  0.250  0.486  0.438  1.0
  Ca  Ca3  1  0.250  0.013  0.957  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.452  0.196  0.213  1.0
  O  O9  1  0.545  0.710  0.302  1.0
  O  O10  1  0.548  0.804  0.787  1.0
  O  O11  1  0.045  0.290  0.698  1.0
  O  O12  1  0.250  0.906  0.528  1.0
  O  O13  1  0.455  0.290  0.698  1.0
  O  O14  1  0.955  0.710  0.302  1.0
  O  O15  1  0.048  0.196  0.213  1.0
  O  O16  1  0.750  0.421  0.980  1.0
  O  O17  1  0.952  0.804  0.787  1.0
  O  O18  1  0.250  0.579  0.020  1.0
  O  O19  1  0.750  0.094  0.472  1.0
[/CIF]
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