The crystal structure described by Ca2Mn2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form MnO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(3)Ca2Mn2 tetrahedra, edges with two equivalent O(1)Ca4Mn2 octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Mn(2) atoms to form OCa2Mn2 tetrahedra that share corners with eight equivalent O(1)Ca4Mn2 octahedra and corners with two equivalent O(3)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 25-77°. is represented by the CIF card [CIF]
data_Ca2Mn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.586
_cell_length_c   8.508
_cell_angle_alpha   109.191
_cell_angle_beta   108.721
_cell_angle_gamma   89.956
_symmetry_Int_Tables_number   1
_cell_volume   230.378
_cell_formula_units_Z   2
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  0.613  0.128  0.215  1.0
  Ca  Ca1  1  0.398  0.872  0.785  1.0
  Ca  Ca2  1  0.113  0.587  0.215  1.0
  Ca  Ca3  1  0.898  0.413  0.785  1.0
  Mn  Mn4  1  0.013  1.000  1.000  1.0
  Mn  Mn5  1  0.513  0.500  0.000  1.0
  Mn  Mn6  1  0.220  0.190  0.500  1.0
  Mn  Mn7  1  0.720  0.810  0.500  1.0
  O  O8  1  0.247  0.240  0.973  1.0
  O  O9  1  0.274  0.760  0.027  1.0
  O  O10  1  0.747  0.234  0.973  1.0
  O  O11  1  0.774  0.766  0.027  1.0
  O  O12  1  0.158  0.189  0.262  1.0
  O  O13  1  0.895  0.811  0.738  1.0
  O  O14  1  0.658  0.573  0.262  1.0
  O  O15  1  0.395  0.427  0.738  1.0
  O  O16  1  0.846  0.148  0.500  1.0
  O  O17  1  0.346  0.853  0.500  1.0
[/CIF]
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The crystal structure described by Ca2Mn2O5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form MnO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(1)Ca4Mn2 octahedra, corners with four equivalent O(3)Ca2Mn2 tetrahedra, edges with two equivalent O(1)Ca4Mn2 octahedra, and faces with four equivalent O(1)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Mn(2) atoms to form OCa2Mn2 tetrahedra that share corners with eight equivalent O(1)Ca4Mn2 octahedra and corners with two equivalent O(3)Ca2Mn2 tetrahedra. The corner-sharing octahedral tilt angles range from 25-77°. is represented by the CIF card [CIF]
data_Ca2Mn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.456
_cell_length_b   5.586
_cell_length_c   8.508
_cell_angle_alpha   109.191
_cell_angle_beta   108.721
_cell_angle_gamma   89.956
_symmetry_Int_Tables_number   1
_cell_volume   230.378
_cell_formula_units_Z   2
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  0.613  0.128  0.215  1.0
  Ca  Ca1  1  0.398  0.872  0.785  1.0
  Ca  Ca2  1  0.113  0.587  0.215  1.0
  Ca  Ca3  1  0.898  0.413  0.785  1.0
  Mn  Mn4  1  0.013  1.000  1.000  1.0
  Mn  Mn5  1  0.513  0.500  0.000  1.0
  Mn  Mn6  1  0.220  0.190  0.500  1.0
  Mn  Mn7  1  0.720  0.810  0.500  1.0
  O  O8  1  0.247  0.240  0.973  1.0
  O  O9  1  0.274  0.760  0.027  1.0
  O  O10  1  0.747  0.234  0.973  1.0
  O  O11  1  0.774  0.766  0.027  1.0
  O  O12  1  0.158  0.189  0.262  1.0
  O  O13  1  0.895  0.811  0.738  1.0
  O  O14  1  0.658  0.573  0.262  1.0
  O  O15  1  0.395  0.427  0.738  1.0
  O  O16  1  0.846  0.148  0.500  1.0
  O  O17  1  0.346  0.853  0.500  1.0
[/CIF]
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