The crystal structure described by CaTi2MnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2mc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(4), four equivalent O(1), and four equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-40°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted MnO4 tetrahedra that share corners with eight equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 72-75°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ti(1), and one Mn(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded to one Ca(2), two equivalent Ti(1), one Mn(1), and one Mn(2) atom to form distorted OCaTi2Mn2 trigonal bipyramids that share corners with four equivalent O(4)CaTi2Mn tetrahedra,  a cornercorner with one O(2)CaTi2Mn2 trigonal bipyramid, and  an edgeedge with one O(2)CaTi2Mn2 trigonal bipyramid. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ti(1) atoms. In the fifth O site, O(4) is bonded to one Ca(1), two equivalent Ti(1), and one Mn(2) atom to form distorted OCaTi2Mn tetrahedra that share corners with two equivalent O(4)CaTi2Mn tetrahedra and corners with four equivalent O(2)CaTi2Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaTi2MnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.599
_cell_length_b   7.599
_cell_length_c   7.711
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.253
_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
  Ca  Ca0  1  0.500  0.500  0.549  1.0
  Ca  Ca1  1  0.500  0.500  0.049  1.0
  Ca  Ca2  1  0.000  0.000  0.498  1.0
  Ca  Ca3  1  0.000  0.000  0.998  1.0
  Ti  Ti4  1  0.755  0.743  0.782  1.0
  Ti  Ti5  1  0.245  0.257  0.782  1.0
  Ti  Ti6  1  0.257  0.755  0.282  1.0
  Ti  Ti7  1  0.743  0.245  0.282  1.0
  Ti  Ti8  1  0.245  0.743  0.782  1.0
  Ti  Ti9  1  0.755  0.257  0.782  1.0
  Ti  Ti10  1  0.743  0.755  0.282  1.0
  Ti  Ti11  1  0.257  0.245  0.282  1.0
  Mn  Mn12  1  0.500  0.000  0.575  1.0
  Mn  Mn13  1  0.000  0.500  0.075  1.0
  Mn  Mn14  1  0.500  0.000  0.020  1.0
  Mn  Mn15  1  0.000  0.500  0.520  1.0
  O  O16  1  0.500  0.697  0.802  1.0
  O  O17  1  0.500  0.303  0.802  1.0
  O  O18  1  0.303  0.500  0.302  1.0
  O  O19  1  0.697  0.500  0.302  1.0
  O  O20  1  0.000  0.703  0.326  1.0
  O  O21  1  0.000  0.297  0.326  1.0
  O  O22  1  0.297  0.000  0.826  1.0
  O  O23  1  0.703  0.000  0.826  1.0
  O  O24  1  0.000  0.803  0.732  1.0
  O  O25  1  0.000  0.197  0.732  1.0
  O  O26  1  0.197  0.000  0.232  1.0
  O  O27  1  0.803  0.000  0.232  1.0
  O  O28  1  0.500  0.790  0.202  1.0
  O  O29  1  0.500  0.210  0.202  1.0
  O  O30  1  0.210  0.500  0.702  1.0
  O  O31  1  0.790  0.500  0.702  1.0
  O  O32  1  0.699  0.801  0.516  1.0
  O  O33  1  0.301  0.199  0.516  1.0
  O  O34  1  0.199  0.699  0.016  1.0
  O  O35  1  0.801  0.301  0.016  1.0
  O  O36  1  0.301  0.801  0.516  1.0
  O  O37  1  0.699  0.199  0.516  1.0
  O  O38  1  0.801  0.699  0.016  1.0
  O  O39  1  0.199  0.301  0.016  1.0
[/CIF]
.
The crystal structure described by CaTi2MnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal P4_2mc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(4), four equivalent O(1), and four equivalent O(5) atoms. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(3), and four equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and corners with two equivalent Mn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-40°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(5) atoms. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted MnO4 tetrahedra that share corners with eight equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 72-75°. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Ti(1), and one Mn(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Ti(1) atoms. In the third O site, O(2) is bonded to one Ca(2), two equivalent Ti(1), one Mn(1), and one Mn(2) atom to form distorted OCaTi2Mn2 trigonal bipyramids that share corners with four equivalent O(4)CaTi2Mn tetrahedra,  a cornercorner with one O(2)CaTi2Mn2 trigonal bipyramid, and  an edgeedge with one O(2)CaTi2Mn2 trigonal bipyramid. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ti(1) atoms. In the fifth O site, O(4) is bonded to one Ca(1), two equivalent Ti(1), and one Mn(2) atom to form distorted OCaTi2Mn tetrahedra that share corners with two equivalent O(4)CaTi2Mn tetrahedra and corners with four equivalent O(2)CaTi2Mn2 trigonal bipyramids. is represented by the CIF card [CIF]
data_CaTi2MnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.599
_cell_length_b   7.599
_cell_length_c   7.711
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   445.253
_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
  Ca  Ca0  1  0.500  0.500  0.549  1.0
  Ca  Ca1  1  0.500  0.500  0.049  1.0
  Ca  Ca2  1  0.000  0.000  0.498  1.0
  Ca  Ca3  1  0.000  0.000  0.998  1.0
  Ti  Ti4  1  0.755  0.743  0.782  1.0
  Ti  Ti5  1  0.245  0.257  0.782  1.0
  Ti  Ti6  1  0.257  0.755  0.282  1.0
  Ti  Ti7  1  0.743  0.245  0.282  1.0
  Ti  Ti8  1  0.245  0.743  0.782  1.0
  Ti  Ti9  1  0.755  0.257  0.782  1.0
  Ti  Ti10  1  0.743  0.755  0.282  1.0
  Ti  Ti11  1  0.257  0.245  0.282  1.0
  Mn  Mn12  1  0.500  0.000  0.575  1.0
  Mn  Mn13  1  0.000  0.500  0.075  1.0
  Mn  Mn14  1  0.500  0.000  0.020  1.0
  Mn  Mn15  1  0.000  0.500  0.520  1.0
  O  O16  1  0.500  0.697  0.802  1.0
  O  O17  1  0.500  0.303  0.802  1.0
  O  O18  1  0.303  0.500  0.302  1.0
  O  O19  1  0.697  0.500  0.302  1.0
  O  O20  1  0.000  0.703  0.326  1.0
  O  O21  1  0.000  0.297  0.326  1.0
  O  O22  1  0.297  0.000  0.826  1.0
  O  O23  1  0.703  0.000  0.826  1.0
  O  O24  1  0.000  0.803  0.732  1.0
  O  O25  1  0.000  0.197  0.732  1.0
  O  O26  1  0.197  0.000  0.232  1.0
  O  O27  1  0.803  0.000  0.232  1.0
  O  O28  1  0.500  0.790  0.202  1.0
  O  O29  1  0.500  0.210  0.202  1.0
  O  O30  1  0.210  0.500  0.702  1.0
  O  O31  1  0.790  0.500  0.702  1.0
  O  O32  1  0.699  0.801  0.516  1.0
  O  O33  1  0.301  0.199  0.516  1.0
  O  O34  1  0.199  0.699  0.016  1.0
  O  O35  1  0.801  0.301  0.016  1.0
  O  O36  1  0.301  0.801  0.516  1.0
  O  O37  1  0.699  0.199  0.516  1.0
  O  O38  1  0.801  0.699  0.016  1.0
  O  O39  1  0.199  0.301  0.016  1.0
[/CIF]
.