The compound described by Ca8Ti3Mn5O22 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(14), one O(2), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(14), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), two equivalent O(11), and two equivalent O(7) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-39°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(12), and two equivalent O(8) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  a cornercorner with one Ti(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-40°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(13), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Ti(1)O5 trigonal bipyramids, and corners with two equivalent Mn(4)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Ti(1)O5 trigonal bipyramids, and corners with two equivalent Mn(4)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and corners with two equivalent Mn(5)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), two equivalent O(14), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and corners with two equivalent Mn(5)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth Mn site, Mn(4) is bonded to one O(6), two equivalent O(13), and two equivalent O(9) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one Mn(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. In the fifth Mn site, Mn(5) is bonded to one O(6), two equivalent O(10), and two equivalent O(14) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-20°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to four equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Ca(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(3) and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Ca(2), one Ti(3), and one Mn(3) atom. In the sixth O site, O(6) is bonded to four equivalent Ca(2), one Mn(4), and one Mn(5) atom to form a mixture of distorted face and edge-sharing OCa4Mn2 octahedra. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one Ti(2), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(5) atom to form a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(2), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2), one Ti(3), and one Mn(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(3), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Ca8Ti3Mn5O22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.679
_cell_length_c   7.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   472.534
_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  0.234  0.269  0.273  1.0
  Ca  Ca1  1  0.264  0.256  0.761  1.0
  Ca  Ca2  1  0.234  0.731  0.273  1.0
  Ca  Ca3  1  0.264  0.744  0.761  1.0
  Ca  Ca4  1  0.766  0.269  0.273  1.0
  Ca  Ca5  1  0.736  0.256  0.761  1.0
  Ca  Ca6  1  0.766  0.731  0.273  1.0
  Ca  Ca7  1  0.736  0.744  0.761  1.0
  Ti  Ti8  1  0.000  0.000  0.985  1.0
  Ti  Ti9  1  0.000  0.000  0.511  1.0
  Ti  Ti10  1  0.500  0.000  0.997  1.0
  Mn  Mn11  1  0.000  0.500  0.030  1.0
  Mn  Mn12  1  0.000  0.500  0.524  1.0
  Mn  Mn13  1  0.500  0.000  0.464  1.0
  Mn  Mn14  1  0.500  0.500  0.995  1.0
  Mn  Mn15  1  0.500  0.500  0.507  1.0
  O  O16  1  0.000  0.000  0.746  1.0
  O  O17  1  0.000  0.500  0.280  1.0
  O  O18  1  0.000  0.500  0.780  1.0
  O  O19  1  0.500  0.000  0.220  1.0
  O  O20  1  0.500  0.000  0.701  1.0
  O  O21  1  0.500  0.500  0.747  1.0
  O  O22  1  0.252  0.000  0.950  1.0
  O  O23  1  0.211  0.000  0.404  1.0
  O  O24  1  0.259  0.500  0.048  1.0
  O  O25  1  0.253  0.500  0.505  1.0
  O  O26  1  0.748  0.000  0.950  1.0
  O  O27  1  0.789  0.000  0.404  1.0
  O  O28  1  0.741  0.500  0.048  1.0
  O  O29  1  0.747  0.500  0.505  1.0
  O  O30  1  0.000  0.212  0.089  1.0
  O  O31  1  0.000  0.252  0.525  1.0
  O  O32  1  0.000  0.788  0.089  1.0
  O  O33  1  0.000  0.748  0.525  1.0
  O  O34  1  0.500  0.253  0.974  1.0
  O  O35  1  0.500  0.259  0.444  1.0
  O  O36  1  0.500  0.747  0.974  1.0
  O  O37  1  0.500  0.741  0.444  1.0
[/CIF]
.
The compound described by Ca8Ti3Mn5O22 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(14), one O(2), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(12), one O(13), one O(14), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), two equivalent O(11), and two equivalent O(7) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one Ti(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 19-39°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(12), and two equivalent O(8) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  a cornercorner with one Ti(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-40°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(13), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Ti(1)O5 trigonal bipyramids, and corners with two equivalent Mn(4)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), two equivalent O(11), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Ti(1)O5 trigonal bipyramids, and corners with two equivalent Mn(4)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and corners with two equivalent Mn(5)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), two equivalent O(14), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and corners with two equivalent Mn(5)O5 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth Mn site, Mn(4) is bonded to one O(6), two equivalent O(13), and two equivalent O(9) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  a cornercorner with one Mn(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 10-17°. In the fifth Mn site, Mn(5) is bonded to one O(6), two equivalent O(10), and two equivalent O(14) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and  a cornercorner with one Mn(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 5-20°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ca(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to four equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Ca(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, face, and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a linear geometry to one Ti(3) and one Mn(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent Ca(2), one Ti(3), and one Mn(3) atom. In the sixth O site, O(6) is bonded to four equivalent Ca(2), one Mn(4), and one Mn(5) atom to form a mixture of distorted face and edge-sharing OCa4Mn2 octahedra. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1), one Ti(2), and one Mn(3) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(4) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(2), and one Mn(5) atom to form a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(2), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2), one Ti(3), and one Mn(4) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Mn(3), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Ca8Ti3Mn5O22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.740
_cell_length_b   7.679
_cell_length_c   7.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   472.534
_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  0.234  0.269  0.273  1.0
  Ca  Ca1  1  0.264  0.256  0.761  1.0
  Ca  Ca2  1  0.234  0.731  0.273  1.0
  Ca  Ca3  1  0.264  0.744  0.761  1.0
  Ca  Ca4  1  0.766  0.269  0.273  1.0
  Ca  Ca5  1  0.736  0.256  0.761  1.0
  Ca  Ca6  1  0.766  0.731  0.273  1.0
  Ca  Ca7  1  0.736  0.744  0.761  1.0
  Ti  Ti8  1  0.000  0.000  0.985  1.0
  Ti  Ti9  1  0.000  0.000  0.511  1.0
  Ti  Ti10  1  0.500  0.000  0.997  1.0
  Mn  Mn11  1  0.000  0.500  0.030  1.0
  Mn  Mn12  1  0.000  0.500  0.524  1.0
  Mn  Mn13  1  0.500  0.000  0.464  1.0
  Mn  Mn14  1  0.500  0.500  0.995  1.0
  Mn  Mn15  1  0.500  0.500  0.507  1.0
  O  O16  1  0.000  0.000  0.746  1.0
  O  O17  1  0.000  0.500  0.280  1.0
  O  O18  1  0.000  0.500  0.780  1.0
  O  O19  1  0.500  0.000  0.220  1.0
  O  O20  1  0.500  0.000  0.701  1.0
  O  O21  1  0.500  0.500  0.747  1.0
  O  O22  1  0.252  0.000  0.950  1.0
  O  O23  1  0.211  0.000  0.404  1.0
  O  O24  1  0.259  0.500  0.048  1.0
  O  O25  1  0.253  0.500  0.505  1.0
  O  O26  1  0.748  0.000  0.950  1.0
  O  O27  1  0.789  0.000  0.404  1.0
  O  O28  1  0.741  0.500  0.048  1.0
  O  O29  1  0.747  0.500  0.505  1.0
  O  O30  1  0.000  0.212  0.089  1.0
  O  O31  1  0.000  0.252  0.525  1.0
  O  O32  1  0.000  0.788  0.089  1.0
  O  O33  1  0.000  0.748  0.525  1.0
  O  O34  1  0.500  0.253  0.974  1.0
  O  O35  1  0.500  0.259  0.444  1.0
  O  O36  1  0.500  0.747  0.974  1.0
  O  O37  1  0.500  0.741  0.444  1.0
[/CIF]
.