The structure described by Ca8Ti3Mn5O21 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(17), one O(2), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(15), one O(16), one O(17), one O(3), and one O(6) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(14), one O(15), one O(17), one O(2), and one O(4) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(16), one O(17), one O(5), and one O(6) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(7), and two equivalent O(14) atoms to form TiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  a cornercorner with one Ti(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(8), and two equivalent O(15) 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)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(7), and two equivalent O(16) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O5 square pyramids, and  a cornercorner with one Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-56°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(2), one O(3), one O(9), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O5 square pyramids, and corners with two equivalent Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(2), one O(3), and two equivalent O(15) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O5 square pyramids, and corners with two equivalent Ti(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-26°. In the third Mn site, Mn(3) is bonded to one O(11), one O(4), one O(5), one O(8), and two equivalent O(17) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(5)O5 square pyramids, corners with two equivalent Ti(2)O5 trigonal bipyramids, and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(6), one O(9), and two equivalent O(16) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Mn(5)O5 square pyramid, and corners with two equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-32°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(13), one O(6), and two equivalent O(17) atoms to form MnO5 square pyramids 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 square pyramid. The corner-sharing octahedral tilt angles range from 12-20°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(3), one Ti(3), and one Mn(3) atom. In the fifth O site, O(5) is bonded to two equivalent Ca(4), one Ti(3), and one Mn(3) atom to form distorted OCa2TiMn trigonal pyramids that share corners with two equivalent O(6)Ca4Mn2 octahedra and  a cornercorner with one O(7)Ca2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(4), and one Mn(5) atom to form distorted OCa4Mn2 octahedra that share  a cornercorner with one O(9)Ca2Mn2 tetrahedra, corners with two equivalent O(5)Ca2TiMn trigonal pyramids, and  a faceface with one O(10)Ca4Mn2 octahedra. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one Ti(1), and one Ti(3) atom to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(9)Ca2Mn2 tetrahedra, and  a cornercorner with one O(5)Ca2TiMn trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. 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 to two equivalent Ca(1), one Mn(1), and one Mn(4) atom to form distorted OCa2Mn2 tetrahedra that share  a cornercorner with one O(6)Ca4Mn2 octahedra, corners with two equivalent O(7)Ca2Ti2 tetrahedra, and  an edgeedge with one O(10)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles are 76°. 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 distorted OCa4Mn2 octahedra that share corners with two equivalent O(7)Ca2Ti2 tetrahedra,  an edgeedge with one O(9)Ca2Mn2 tetrahedra, and  a faceface with one O(6)Ca4Mn2 octahedra. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to two equivalent Ca(3), one Ti(2), and one Mn(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(4), one Mn(1), and one Mn(4) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), one Mn(2), and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Ti(1), and one Mn(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(2), and one Mn(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), one Ti(3), and one Mn(4) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Mn(3), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Ca8Ti3Mn5O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.807
_cell_length_b   7.823
_cell_length_c   7.880
_cell_angle_alpha   90.000
_cell_angle_beta   90.171
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.295
_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  0.229  0.266  0.263  1.0
  Ca  Ca1  1  0.248  0.291  0.715  1.0
  Ca  Ca2  1  0.229  0.734  0.263  1.0
  Ca  Ca3  1  0.248  0.709  0.715  1.0
  Ca  Ca4  1  0.763  0.249  0.283  1.0
  Ca  Ca5  1  0.697  0.284  0.754  1.0
  Ca  Ca6  1  0.763  0.751  0.283  1.0
  Ca  Ca7  1  0.697  0.716  0.754  1.0
  Ti  Ti8  1  0.044  0.000  0.992  1.0
  Ti  Ti9  1  0.016  0.000  0.527  1.0
  Ti  Ti10  1  0.494  0.000  0.994  1.0
  Mn  Mn11  1  0.986  0.500  0.016  1.0
  Mn  Mn12  1  0.991  0.500  0.508  1.0
  Mn  Mn13  1  0.512  0.000  0.469  1.0
  Mn  Mn14  1  0.478  0.500  0.995  1.0
  Mn  Mn15  1  0.495  0.500  0.484  1.0
  O  O16  1  0.084  0.000  0.759  1.0
  O  O17  1  0.940  0.500  0.257  1.0
  O  O18  1  0.047  0.500  0.772  1.0
  O  O19  1  0.625  0.000  0.177  1.0
  O  O20  1  0.587  0.000  0.769  1.0
  O  O21  1  0.454  0.500  0.738  1.0
  O  O22  1  0.260  0.000  0.077  1.0
  O  O23  1  0.227  0.000  0.420  1.0
  O  O24  1  0.243  0.500  0.076  1.0
  O  O25  1  0.246  0.500  0.461  1.0
  O  O26  1  0.792  0.000  0.457  1.0
  O  O27  1  0.732  0.500  0.963  1.0
  O  O28  1  0.739  0.500  0.539  1.0
  O  O29  1  0.961  0.200  0.066  1.0
  O  O30  1  0.008  0.251  0.511  1.0
  O  O31  1  0.961  0.800  0.066  1.0
  O  O32  1  0.008  0.749  0.511  1.0
  O  O33  1  0.477  0.252  0.980  1.0
  O  O34  1  0.496  0.257  0.452  1.0
  O  O35  1  0.477  0.748  0.980  1.0
  O  O36  1  0.496  0.743  0.452  1.0
[/CIF]
.
The structure described by Ca8Ti3Mn5O21 crystallizes in the monoclinic Pm space group. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 9-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(17), one O(2), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(15), one O(16), one O(17), one O(3), and one O(6) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(11), one O(13), one O(14), one O(15), one O(17), one O(2), and one O(4) atom. In the fourth Ca site, Ca(4) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(16), one O(17), one O(5), and one O(6) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(7), and two equivalent O(14) atoms to form TiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Ti(2)O5 trigonal bipyramid, and  a cornercorner with one Ti(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(8), and two equivalent O(15) 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)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-37°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(7), and two equivalent O(16) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O5 square pyramids, and  a cornercorner with one Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-56°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(2), one O(3), one O(9), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O5 square pyramids, and corners with two equivalent Ti(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-26°. In the second Mn site, Mn(2) is bonded to one O(10), one O(13), one O(2), one O(3), and two equivalent O(15) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O5 square pyramids, and corners with two equivalent Ti(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-26°. In the third Mn site, Mn(3) is bonded to one O(11), one O(4), one O(5), one O(8), and two equivalent O(17) atoms to form distorted MnO6 octahedra that share corners with two equivalent Mn(5)O5 square pyramids, corners with two equivalent Ti(2)O5 trigonal bipyramids, and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(12), one O(6), one O(9), and two equivalent O(16) atoms to form MnO5 square pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Mn(5)O5 square pyramid, and corners with two equivalent Ti(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 19-32°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(13), one O(6), and two equivalent O(17) atoms to form MnO5 square pyramids 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 square pyramid. The corner-sharing octahedral tilt angles range from 12-20°. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Ca(3), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ca(3), one Ti(3), and one Mn(3) atom. In the fifth O site, O(5) is bonded to two equivalent Ca(4), one Ti(3), and one Mn(3) atom to form distorted OCa2TiMn trigonal pyramids that share corners with two equivalent O(6)Ca4Mn2 octahedra and  a cornercorner with one O(7)Ca2Ti2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the sixth O site, O(6) is bonded to two equivalent Ca(2), two equivalent Ca(4), one Mn(4), and one Mn(5) atom to form distorted OCa4Mn2 octahedra that share  a cornercorner with one O(9)Ca2Mn2 tetrahedra, corners with two equivalent O(5)Ca2TiMn trigonal pyramids, and  a faceface with one O(10)Ca4Mn2 octahedra. In the seventh O site, O(7) is bonded to two equivalent Ca(1), one Ti(1), and one Ti(3) atom to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent O(10)Ca4Mn2 octahedra, corners with two equivalent O(9)Ca2Mn2 tetrahedra, and  a cornercorner with one O(5)Ca2TiMn trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. 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 to two equivalent Ca(1), one Mn(1), and one Mn(4) atom to form distorted OCa2Mn2 tetrahedra that share  a cornercorner with one O(6)Ca4Mn2 octahedra, corners with two equivalent O(7)Ca2Ti2 tetrahedra, and  an edgeedge with one O(10)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles are 76°. 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 distorted OCa4Mn2 octahedra that share corners with two equivalent O(7)Ca2Ti2 tetrahedra,  an edgeedge with one O(9)Ca2Mn2 tetrahedra, and  a faceface with one O(6)Ca4Mn2 octahedra. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to two equivalent Ca(3), one Ti(2), and one Mn(3) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(4), one Mn(1), and one Mn(4) atom. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to two equivalent Ca(3), two equivalent Ca(4), one Mn(2), and one Mn(5) atom. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(3), one Ti(1), and one Mn(1) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ti(2), and one Mn(2) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(4), one Ti(3), and one Mn(4) atom. In the seventeenth O site, O(17) is bonded in a 6-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Ca(4), one Mn(3), and one Mn(5) atom. is represented by the CIF card [CIF]
data_Ca8Ti3Mn5O21
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.807
_cell_length_b   7.823
_cell_length_c   7.880
_cell_angle_alpha   90.000
_cell_angle_beta   90.171
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.295
_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  0.229  0.266  0.263  1.0
  Ca  Ca1  1  0.248  0.291  0.715  1.0
  Ca  Ca2  1  0.229  0.734  0.263  1.0
  Ca  Ca3  1  0.248  0.709  0.715  1.0
  Ca  Ca4  1  0.763  0.249  0.283  1.0
  Ca  Ca5  1  0.697  0.284  0.754  1.0
  Ca  Ca6  1  0.763  0.751  0.283  1.0
  Ca  Ca7  1  0.697  0.716  0.754  1.0
  Ti  Ti8  1  0.044  0.000  0.992  1.0
  Ti  Ti9  1  0.016  0.000  0.527  1.0
  Ti  Ti10  1  0.494  0.000  0.994  1.0
  Mn  Mn11  1  0.986  0.500  0.016  1.0
  Mn  Mn12  1  0.991  0.500  0.508  1.0
  Mn  Mn13  1  0.512  0.000  0.469  1.0
  Mn  Mn14  1  0.478  0.500  0.995  1.0
  Mn  Mn15  1  0.495  0.500  0.484  1.0
  O  O16  1  0.084  0.000  0.759  1.0
  O  O17  1  0.940  0.500  0.257  1.0
  O  O18  1  0.047  0.500  0.772  1.0
  O  O19  1  0.625  0.000  0.177  1.0
  O  O20  1  0.587  0.000  0.769  1.0
  O  O21  1  0.454  0.500  0.738  1.0
  O  O22  1  0.260  0.000  0.077  1.0
  O  O23  1  0.227  0.000  0.420  1.0
  O  O24  1  0.243  0.500  0.076  1.0
  O  O25  1  0.246  0.500  0.461  1.0
  O  O26  1  0.792  0.000  0.457  1.0
  O  O27  1  0.732  0.500  0.963  1.0
  O  O28  1  0.739  0.500  0.539  1.0
  O  O29  1  0.961  0.200  0.066  1.0
  O  O30  1  0.008  0.251  0.511  1.0
  O  O31  1  0.961  0.800  0.066  1.0
  O  O32  1  0.008  0.749  0.511  1.0
  O  O33  1  0.477  0.252  0.980  1.0
  O  O34  1  0.496  0.257  0.452  1.0
  O  O35  1  0.477  0.748  0.980  1.0
  O  O36  1  0.496  0.743  0.452  1.0
[/CIF]
.