The compound described by Ca8Ti3Mn5O23 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted q6 geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(3), one O(5), one O(7), one O(8), 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(12), and two equivalent O(8) atoms to form TiO5 square pyramids 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 square pyramid. The corner-sharing octahedral tilt angles range from 12-18°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(13), and two equivalent O(9) atoms to form TiO5 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 Ti(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 13-14°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(14), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. 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(10), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(11), and two equivalent O(13) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), two equivalent O(15), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth Mn site, Mn(4) is bonded to one O(6), one O(7), two equivalent O(10), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Ca(2), one Ti(1), and one Ti(2) 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 to four equivalent Ca(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(3), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted linear 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(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted corner and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to four equivalent Ca(2), one Mn(4), and one Mn(5) atom to form a mixture of corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(2), and one Mn(3) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the eleventh O site, O(11) 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 corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one Mn(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(2), and one Mn(2) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(3), and one Mn(4) atom. In the fifteenth O site, O(15) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(3), and one Mn(5) atom to form a mixture of distorted corner and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca8Ti3Mn5O23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.715
_cell_length_b   7.698
_cell_length_c   7.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.271
_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  0.260  0.267  0.252  1.0
  Ca  Ca1  1  0.268  0.277  0.746  1.0
  Ca  Ca2  1  0.260  0.733  0.252  1.0
  Ca  Ca3  1  0.268  0.723  0.746  1.0
  Ca  Ca4  1  0.740  0.267  0.252  1.0
  Ca  Ca5  1  0.732  0.277  0.746  1.0
  Ca  Ca6  1  0.740  0.733  0.252  1.0
  Ca  Ca7  1  0.732  0.723  0.746  1.0
  Ti  Ti8  1  0.000  0.000  0.987  1.0
  Ti  Ti9  1  0.000  0.000  0.513  1.0
  Ti  Ti10  1  0.500  0.000  0.007  1.0
  Mn  Mn11  1  0.000  0.500  0.004  1.0
  Mn  Mn12  1  0.000  0.500  0.495  1.0
  Mn  Mn13  1  0.500  0.000  0.496  1.0
  Mn  Mn14  1  0.500  0.500  0.001  1.0
  Mn  Mn15  1  0.500  0.500  0.497  1.0
  O  O16  1  0.000  0.000  0.750  1.0
  O  O17  1  0.000  0.500  0.250  1.0
  O  O18  1  0.000  0.500  0.749  1.0
  O  O19  1  0.500  0.000  0.253  1.0
  O  O20  1  0.500  0.000  0.750  1.0
  O  O21  1  0.500  0.500  0.249  1.0
  O  O22  1  0.500  0.500  0.750  1.0
  O  O23  1  0.242  0.000  0.035  1.0
  O  O24  1  0.245  0.000  0.475  1.0
  O  O25  1  0.251  0.500  0.995  1.0
  O  O26  1  0.250  0.500  0.504  1.0
  O  O27  1  0.758  0.000  0.035  1.0
  O  O28  1  0.755  0.000  0.475  1.0
  O  O29  1  0.749  0.500  0.995  1.0
  O  O30  1  0.750  0.500  0.504  1.0
  O  O31  1  0.000  0.246  0.022  1.0
  O  O32  1  0.000  0.245  0.474  1.0
  O  O33  1  0.000  0.754  0.022  1.0
  O  O34  1  0.000  0.755  0.474  1.0
  O  O35  1  0.500  0.252  0.995  1.0
  O  O36  1  0.500  0.250  0.504  1.0
  O  O37  1  0.500  0.748  0.995  1.0
  O  O38  1  0.500  0.750  0.504  1.0
[/CIF]
.
The compound described by Ca8Ti3Mn5O23 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted q6 geometry to one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(13), one O(14), one O(15), one O(3), one O(5), one O(7), one O(8), 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(12), and two equivalent O(8) atoms to form TiO5 square pyramids 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 square pyramid. The corner-sharing octahedral tilt angles range from 12-18°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(13), and two equivalent O(9) atoms to form TiO5 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 Ti(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 13-14°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(14), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. 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(10), and two equivalent O(12) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(11), and two equivalent O(13) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-4°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), two equivalent O(15), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth Mn site, Mn(4) is bonded to one O(6), one O(7), two equivalent O(10), and two equivalent O(14) atoms to form MnO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and corners with two equivalent Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the fifth Mn site, Mn(5) is bonded to one O(6), one O(7), two equivalent O(11), and two equivalent O(15) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Ca(2), one Ti(1), and one Ti(2) 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 to four equivalent Ca(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth O site, O(4) is bonded in a distorted linear geometry to four equivalent Ca(1), one Ti(3), and one Mn(3) atom. In the fifth O site, O(5) is bonded in a distorted linear 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(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted corner and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to four equivalent Ca(2), one Mn(4), and one Mn(5) atom to form a mixture of corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(2), and one Mn(3) atom. In the tenth O site, O(10) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(1), and one Mn(4) atom to form a mixture of distorted corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. In the eleventh O site, O(11) 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 corner, face, and edge-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-4°. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one Mn(1) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(2), and one Mn(2) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(3), and one Mn(4) atom. In the fifteenth O site, O(15) is bonded to two equivalent Ca(1), two equivalent Ca(2), one Mn(3), and one Mn(5) atom to form a mixture of distorted corner and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 3-54°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca8Ti3Mn5O23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.715
_cell_length_b   7.698
_cell_length_c   7.716
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.271
_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  0.260  0.267  0.252  1.0
  Ca  Ca1  1  0.268  0.277  0.746  1.0
  Ca  Ca2  1  0.260  0.733  0.252  1.0
  Ca  Ca3  1  0.268  0.723  0.746  1.0
  Ca  Ca4  1  0.740  0.267  0.252  1.0
  Ca  Ca5  1  0.732  0.277  0.746  1.0
  Ca  Ca6  1  0.740  0.733  0.252  1.0
  Ca  Ca7  1  0.732  0.723  0.746  1.0
  Ti  Ti8  1  0.000  0.000  0.987  1.0
  Ti  Ti9  1  0.000  0.000  0.513  1.0
  Ti  Ti10  1  0.500  0.000  0.007  1.0
  Mn  Mn11  1  0.000  0.500  0.004  1.0
  Mn  Mn12  1  0.000  0.500  0.495  1.0
  Mn  Mn13  1  0.500  0.000  0.496  1.0
  Mn  Mn14  1  0.500  0.500  0.001  1.0
  Mn  Mn15  1  0.500  0.500  0.497  1.0
  O  O16  1  0.000  0.000  0.750  1.0
  O  O17  1  0.000  0.500  0.250  1.0
  O  O18  1  0.000  0.500  0.749  1.0
  O  O19  1  0.500  0.000  0.253  1.0
  O  O20  1  0.500  0.000  0.750  1.0
  O  O21  1  0.500  0.500  0.249  1.0
  O  O22  1  0.500  0.500  0.750  1.0
  O  O23  1  0.242  0.000  0.035  1.0
  O  O24  1  0.245  0.000  0.475  1.0
  O  O25  1  0.251  0.500  0.995  1.0
  O  O26  1  0.250  0.500  0.504  1.0
  O  O27  1  0.758  0.000  0.035  1.0
  O  O28  1  0.755  0.000  0.475  1.0
  O  O29  1  0.749  0.500  0.995  1.0
  O  O30  1  0.750  0.500  0.504  1.0
  O  O31  1  0.000  0.246  0.022  1.0
  O  O32  1  0.000  0.245  0.474  1.0
  O  O33  1  0.000  0.754  0.022  1.0
  O  O34  1  0.000  0.755  0.474  1.0
  O  O35  1  0.500  0.252  0.995  1.0
  O  O36  1  0.500  0.250  0.504  1.0
  O  O37  1  0.500  0.748  0.995  1.0
  O  O38  1  0.500  0.750  0.504  1.0
[/CIF]
.