The material structure described by Ca2TaMnO6 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(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ca2TaMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.741
_cell_length_c   7.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.886
_symmetry_Int_Tables_number   1
_cell_volume   243.812
_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  0.982  0.953  0.750  1.0
  Ca  Ca1  1  0.018  0.047  0.250  1.0
  Ca  Ca2  1  0.506  0.434  0.750  1.0
  Ca  Ca3  1  0.494  0.566  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.902  0.472  0.250  1.0
  O  O7  1  0.098  0.528  0.750  1.0
  O  O8  1  0.405  0.028  0.750  1.0
  O  O9  1  0.595  0.972  0.250  1.0
  O  O10  1  0.202  0.797  0.452  1.0
  O  O11  1  0.798  0.203  0.548  1.0
  O  O12  1  0.202  0.797  0.048  1.0
  O  O13  1  0.798  0.203  0.952  1.0
  O  O14  1  0.719  0.685  0.549  1.0
  O  O15  1  0.281  0.315  0.049  1.0
  O  O16  1  0.281  0.315  0.451  1.0
  O  O17  1  0.719  0.685  0.951  1.0
  Ta  Ta18  1  0.000  0.500  1.000  1.0
  Ta  Ta19  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Ca2TaMnO6 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(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ca2TaMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.741
_cell_length_c   7.709
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.886
_symmetry_Int_Tables_number   1
_cell_volume   243.812
_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  0.982  0.953  0.750  1.0
  Ca  Ca1  1  0.018  0.047  0.250  1.0
  Ca  Ca2  1  0.506  0.434  0.750  1.0
  Ca  Ca3  1  0.494  0.566  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.902  0.472  0.250  1.0
  O  O7  1  0.098  0.528  0.750  1.0
  O  O8  1  0.405  0.028  0.750  1.0
  O  O9  1  0.595  0.972  0.250  1.0
  O  O10  1  0.202  0.797  0.452  1.0
  O  O11  1  0.798  0.203  0.548  1.0
  O  O12  1  0.202  0.797  0.048  1.0
  O  O13  1  0.798  0.203  0.952  1.0
  O  O14  1  0.719  0.685  0.549  1.0
  O  O15  1  0.281  0.315  0.049  1.0
  O  O16  1  0.281  0.315  0.451  1.0
  O  O17  1  0.719  0.685  0.951  1.0
  Ta  Ta18  1  0.000  0.500  1.000  1.0
  Ta  Ta19  1  0.000  0.500  0.500  1.0
[/CIF]
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