The material described by Ti4Mn2O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(2) atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with four equivalent Mn(2)Ti6Mn6 cuboctahedra, and faces with six equivalent Mn(1)Ti9Mn3 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with three equivalent Mn(1)Ti9Mn3 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra, faces with four equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 44°. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-35°. is represented by the CIF card [CIF]
data_Ti4Mn2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.407
_cell_length_b   8.407
_cell_length_c   8.407
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   420.160
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.320  0.320  0.680  1.0
  Ti  Ti1  1  0.680  0.320  0.680  1.0
  Ti  Ti2  1  0.320  0.680  0.680  1.0
  Ti  Ti3  1  0.680  0.680  0.320  1.0
  Ti  Ti4  1  0.320  0.680  0.320  1.0
  Ti  Ti5  1  0.680  0.320  0.320  1.0
  Ti  Ti6  1  0.430  0.430  0.070  1.0
  Ti  Ti7  1  0.070  0.430  0.070  1.0
  Ti  Ti8  1  0.430  0.070  0.070  1.0
  Ti  Ti9  1  0.070  0.070  0.430  1.0
  Ti  Ti10  1  0.430  0.070  0.430  1.0
  Ti  Ti11  1  0.070  0.430  0.430  1.0
  Ti  Ti12  1  0.086  0.086  0.742  1.0
  Ti  Ti13  1  0.086  0.742  0.086  1.0
  Ti  Ti14  1  0.742  0.086  0.086  1.0
  Ti  Ti15  1  0.086  0.086  0.086  1.0
  Mn  Mn16  1  0.875  0.875  0.375  1.0
  Mn  Mn17  1  0.875  0.375  0.875  1.0
  Mn  Mn18  1  0.375  0.875  0.875  1.0
  Mn  Mn19  1  0.875  0.875  0.875  1.0
  Mn  Mn20  1  0.661  0.661  0.017  1.0
  Mn  Mn21  1  0.661  0.017  0.661  1.0
  Mn  Mn22  1  0.017  0.661  0.661  1.0
  Mn  Mn23  1  0.661  0.661  0.661  1.0
  O  O24  1  0.375  0.375  0.875  1.0
  O  O25  1  0.375  0.875  0.375  1.0
  O  O26  1  0.875  0.375  0.375  1.0
  O  O27  1  0.375  0.375  0.375  1.0
[/CIF]
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The material described by Ti4Mn2O crystallizes in the cubic F-43m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(3), two equivalent Mn(1), two equivalent Mn(2), and two equivalent O(1) atoms. In the third Ti site, Ti(3) is bonded in a 12-coordinate geometry to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Ti(3), and three equivalent Mn(2) atoms to form distorted MnTi9Mn3 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, edges with six equivalent O(1)Ti6 octahedra, faces with four equivalent Mn(2)Ti6Mn6 cuboctahedra, and faces with six equivalent Mn(1)Ti9Mn3 cuboctahedra. In the second Mn site, Mn(2) is bonded to three equivalent Ti(1), three equivalent Ti(2), three equivalent Mn(1), and three equivalent Mn(2) atoms to form distorted MnTi6Mn6 cuboctahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with three equivalent Mn(1)Ti9Mn3 cuboctahedra, corners with three equivalent O(1)Ti6 octahedra, faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra, faces with four equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent O(1)Ti6 octahedra. The corner-sharing octahedral tilt angles are 44°. O(1) is bonded to three equivalent Ti(1) and three equivalent Ti(2) atoms to form OTi6 octahedra that share corners with three equivalent Mn(2)Ti6Mn6 cuboctahedra, corners with six equivalent O(1)Ti6 octahedra, edges with six equivalent Mn(1)Ti9Mn3 cuboctahedra, and faces with three equivalent Mn(2)Ti6Mn6 cuboctahedra. The corner-sharing octahedral tilt angles range from 34-35°. is represented by the CIF card [CIF]
data_Ti4Mn2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.407
_cell_length_b   8.407
_cell_length_c   8.407
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   420.160
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.320  0.320  0.680  1.0
  Ti  Ti1  1  0.680  0.320  0.680  1.0
  Ti  Ti2  1  0.320  0.680  0.680  1.0
  Ti  Ti3  1  0.680  0.680  0.320  1.0
  Ti  Ti4  1  0.320  0.680  0.320  1.0
  Ti  Ti5  1  0.680  0.320  0.320  1.0
  Ti  Ti6  1  0.430  0.430  0.070  1.0
  Ti  Ti7  1  0.070  0.430  0.070  1.0
  Ti  Ti8  1  0.430  0.070  0.070  1.0
  Ti  Ti9  1  0.070  0.070  0.430  1.0
  Ti  Ti10  1  0.430  0.070  0.430  1.0
  Ti  Ti11  1  0.070  0.430  0.430  1.0
  Ti  Ti12  1  0.086  0.086  0.742  1.0
  Ti  Ti13  1  0.086  0.742  0.086  1.0
  Ti  Ti14  1  0.742  0.086  0.086  1.0
  Ti  Ti15  1  0.086  0.086  0.086  1.0
  Mn  Mn16  1  0.875  0.875  0.375  1.0
  Mn  Mn17  1  0.875  0.375  0.875  1.0
  Mn  Mn18  1  0.375  0.875  0.875  1.0
  Mn  Mn19  1  0.875  0.875  0.875  1.0
  Mn  Mn20  1  0.661  0.661  0.017  1.0
  Mn  Mn21  1  0.661  0.017  0.661  1.0
  Mn  Mn22  1  0.017  0.661  0.661  1.0
  Mn  Mn23  1  0.661  0.661  0.661  1.0
  O  O24  1  0.375  0.375  0.875  1.0
  O  O25  1  0.375  0.875  0.375  1.0
  O  O26  1  0.875  0.375  0.375  1.0
  O  O27  1  0.375  0.375  0.375  1.0
[/CIF]
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