The compound described by Ca2Mn2O5 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn2 trigonal pyramids. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms to form distorted corner-sharing OCa2Mn2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2Mn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.289
_cell_length_b   5.427
_cell_length_c   8.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.390
_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  0.041  0.702  0.500  1.0
  Ca  Ca1  1  0.541  0.298  0.000  1.0
  Ca  Ca2  1  0.465  0.213  0.500  1.0
  Ca  Ca3  1  0.965  0.787  0.000  1.0
  Mn  Mn4  1  0.496  0.749  0.770  1.0
  Mn  Mn5  1  0.996  0.251  0.730  1.0
  Mn  Mn6  1  0.996  0.251  0.270  1.0
  Mn  Mn7  1  0.496  0.749  0.230  1.0
  O  O8  1  0.293  0.474  0.311  1.0
  O  O9  1  0.793  0.526  0.189  1.0
  O  O10  1  0.229  0.970  0.689  1.0
  O  O11  1  0.729  0.030  0.811  1.0
  O  O12  1  0.729  0.030  0.189  1.0
  O  O13  1  0.229  0.970  0.311  1.0
  O  O14  1  0.793  0.526  0.811  1.0
  O  O15  1  0.293  0.474  0.689  1.0
  O  O16  1  0.879  0.291  0.500  1.0
  O  O17  1  0.379  0.709  0.000  1.0
[/CIF]
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The compound described by Ca2Mn2O5 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO5 square pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn2 trigonal pyramids. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms to form distorted corner-sharing OCa2Mn2 trigonal pyramids. is represented by the CIF card [CIF]
data_Ca2Mn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.289
_cell_length_b   5.427
_cell_length_c   8.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.390
_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  0.041  0.702  0.500  1.0
  Ca  Ca1  1  0.541  0.298  0.000  1.0
  Ca  Ca2  1  0.465  0.213  0.500  1.0
  Ca  Ca3  1  0.965  0.787  0.000  1.0
  Mn  Mn4  1  0.496  0.749  0.770  1.0
  Mn  Mn5  1  0.996  0.251  0.730  1.0
  Mn  Mn6  1  0.996  0.251  0.270  1.0
  Mn  Mn7  1  0.496  0.749  0.230  1.0
  O  O8  1  0.293  0.474  0.311  1.0
  O  O9  1  0.793  0.526  0.189  1.0
  O  O10  1  0.229  0.970  0.689  1.0
  O  O11  1  0.729  0.030  0.811  1.0
  O  O12  1  0.729  0.030  0.189  1.0
  O  O13  1  0.229  0.970  0.311  1.0
  O  O14  1  0.793  0.526  0.811  1.0
  O  O15  1  0.293  0.474  0.689  1.0
  O  O16  1  0.879  0.291  0.500  1.0
  O  O17  1  0.379  0.709  0.000  1.0
[/CIF]
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