The crystal structure described by Ca4TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Ca(1) and two equivalent Mn(2) atoms to form distorted corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca4TiMn3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.833
_cell_length_b   7.639
_cell_length_c   7.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.668
_cell_formula_units_Z   1
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  0.500  0.252  0.252  1.0
  Ca  Ca1  1  0.500  0.252  0.748  1.0
  Ca  Ca2  1  0.500  0.748  0.252  1.0
  Ca  Ca3  1  0.500  0.748  0.748  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.254  1.0
  O  O9  1  0.000  0.000  0.746  1.0
  O  O10  1  0.000  0.500  0.250  1.0
  O  O11  1  0.000  0.500  0.750  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.500  1.0
  O  O16  1  0.000  0.254  0.000  1.0
  O  O17  1  0.000  0.250  0.500  1.0
  O  O18  1  0.000  0.746  0.000  1.0
  O  O19  1  0.000  0.750  0.500  1.0
[/CIF]
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The crystal structure described by Ca4TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to one O(3), one O(5), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ti(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ti(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to two equivalent O(5) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, and faces with eight equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded to four equivalent Ca(1) and two equivalent Mn(2) atoms to form distorted corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Ca4TiMn3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.833
_cell_length_b   7.639
_cell_length_c   7.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   223.668
_cell_formula_units_Z   1
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  0.500  0.252  0.252  1.0
  Ca  Ca1  1  0.500  0.252  0.748  1.0
  Ca  Ca2  1  0.500  0.748  0.252  1.0
  Ca  Ca3  1  0.500  0.748  0.748  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.000  0.000  0.254  1.0
  O  O9  1  0.000  0.000  0.746  1.0
  O  O10  1  0.000  0.500  0.250  1.0
  O  O11  1  0.000  0.500  0.750  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.500  0.000  0.500  1.0
  O  O14  1  0.500  0.500  0.000  1.0
  O  O15  1  0.500  0.500  0.500  1.0
  O  O16  1  0.000  0.254  0.000  1.0
  O  O17  1  0.000  0.250  0.500  1.0
  O  O18  1  0.000  0.746  0.000  1.0
  O  O19  1  0.000  0.750  0.500  1.0
[/CIF]
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