The material described by Ca2TiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.431
_cell_length_c   7.621
_cell_angle_alpha   90.000
_cell_angle_beta   89.935
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.248
_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  0.493  0.539  0.749  1.0
  Ca  Ca1  1  0.007  0.039  0.751  1.0
  Ca  Ca2  1  0.507  0.461  0.251  1.0
  Ca  Ca3  1  0.993  0.961  0.249  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.214  0.791  0.539  1.0
  O  O7  1  0.287  0.291  0.962  1.0
  O  O8  1  0.787  0.209  0.462  1.0
  O  O9  1  0.714  0.709  0.039  1.0
  O  O10  1  0.793  0.214  0.037  1.0
  O  O11  1  0.707  0.714  0.463  1.0
  O  O12  1  0.207  0.786  0.963  1.0
  O  O13  1  0.293  0.286  0.537  1.0
  O  O14  1  0.572  0.983  0.748  1.0
  O  O15  1  0.928  0.483  0.752  1.0
  O  O16  1  0.428  0.017  0.252  1.0
  O  O17  1  0.072  0.517  0.248  1.0
  Ti  Ti18  1  1.000  0.500  0.500  1.0
  Ti  Ti19  1  0.500  1.000  0.000  1.0
[/CIF]
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The material described by Ca2TiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ti(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.431
_cell_length_c   7.621
_cell_angle_alpha   90.000
_cell_angle_beta   89.935
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.248
_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  0.493  0.539  0.749  1.0
  Ca  Ca1  1  0.007  0.039  0.751  1.0
  Ca  Ca2  1  0.507  0.461  0.251  1.0
  Ca  Ca3  1  0.993  0.961  0.249  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.214  0.791  0.539  1.0
  O  O7  1  0.287  0.291  0.962  1.0
  O  O8  1  0.787  0.209  0.462  1.0
  O  O9  1  0.714  0.709  0.039  1.0
  O  O10  1  0.793  0.214  0.037  1.0
  O  O11  1  0.707  0.714  0.463  1.0
  O  O12  1  0.207  0.786  0.963  1.0
  O  O13  1  0.293  0.286  0.537  1.0
  O  O14  1  0.572  0.983  0.748  1.0
  O  O15  1  0.928  0.483  0.752  1.0
  O  O16  1  0.428  0.017  0.252  1.0
  O  O17  1  0.072  0.517  0.248  1.0
  Ti  Ti18  1  1.000  0.500  0.500  1.0
  Ti  Ti19  1  0.500  1.000  0.000  1.0
[/CIF]
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