The material structure described by Ca5MnO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ca(3)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ca site, Ca(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with five equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Ca site, Ca(3) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(3)O6 octahedra, and edges with five equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with four equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one Mn(1) atom to form OCa5Mn octahedra that share corners with three equivalent O(1)Ca5Mn octahedra, corners with three equivalent O(3)Ca6 octahedra, edges with three equivalent O(1)Ca5Mn octahedra, edges with three equivalent O(3)Ca6 octahedra, and edges with six equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with three equivalent O(2)Ca4Mn2 octahedra, corners with three equivalent O(3)Ca6 octahedra, edges with three equivalent O(2)Ca4Mn2 octahedra, edges with three equivalent O(3)Ca6 octahedra, and edges with six equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to three equivalent Ca(2) and three equivalent Ca(3) atoms to form OCa6 octahedra that share corners with three equivalent O(2)Ca4Mn2 octahedra, corners with three equivalent O(1)Ca5Mn octahedra, edges with three equivalent O(2)Ca4Mn2 octahedra, edges with three equivalent O(1)Ca5Mn octahedra, and edges with six equivalent O(3)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF file [CIF]
data_Ca5MnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.382
_cell_length_b   5.851
_cell_length_c   8.917
_cell_angle_alpha   109.042
_cell_angle_beta   100.930
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.391
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.165  0.834  0.331  1.0
  Ca  Ca2  1  0.835  0.166  0.669  1.0
  Ca  Ca3  1  0.665  0.330  0.329  1.0
  Ca  Ca4  1  0.335  0.670  0.671  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.082  0.411  0.164  1.0
  O  O7  1  0.918  0.589  0.836  1.0
  O  O8  1  0.580  0.919  0.159  1.0
  O  O9  1  0.420  0.081  0.841  1.0
  O  O10  1  0.749  0.752  0.498  1.0
  O  O11  1  0.251  0.248  0.502  1.0
[/CIF]
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The material structure described by Ca5MnO6 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ca(3)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the second Ca site, Ca(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(3)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with five equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the third Ca site, Ca(3) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra,  an edgeedge with one Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(3)O6 octahedra, and edges with five equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra, edges with two equivalent Ca(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with four equivalent Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), two equivalent Ca(1), two equivalent Ca(3), and one Mn(1) atom to form OCa5Mn octahedra that share corners with three equivalent O(1)Ca5Mn octahedra, corners with three equivalent O(3)Ca6 octahedra, edges with three equivalent O(1)Ca5Mn octahedra, edges with three equivalent O(3)Ca6 octahedra, and edges with six equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with three equivalent O(2)Ca4Mn2 octahedra, corners with three equivalent O(3)Ca6 octahedra, edges with three equivalent O(2)Ca4Mn2 octahedra, edges with three equivalent O(3)Ca6 octahedra, and edges with six equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to three equivalent Ca(2) and three equivalent Ca(3) atoms to form OCa6 octahedra that share corners with three equivalent O(2)Ca4Mn2 octahedra, corners with three equivalent O(1)Ca5Mn octahedra, edges with three equivalent O(2)Ca4Mn2 octahedra, edges with three equivalent O(1)Ca5Mn octahedra, and edges with six equivalent O(3)Ca6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. is represented by the CIF file [CIF]
data_Ca5MnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.382
_cell_length_b   5.851
_cell_length_c   8.917
_cell_angle_alpha   109.042
_cell_angle_beta   100.930
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.391
_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  0.500  0.500  0.000  1.0
  Ca  Ca1  1  0.165  0.834  0.331  1.0
  Ca  Ca2  1  0.835  0.166  0.669  1.0
  Ca  Ca3  1  0.665  0.330  0.329  1.0
  Ca  Ca4  1  0.335  0.670  0.671  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.082  0.411  0.164  1.0
  O  O7  1  0.918  0.589  0.836  1.0
  O  O8  1  0.580  0.919  0.159  1.0
  O  O9  1  0.420  0.081  0.841  1.0
  O  O10  1  0.749  0.752  0.498  1.0
  O  O11  1  0.251  0.248  0.502  1.0
[/CIF]
.