The compound described by CaMn4O9 crystallizes in the tetragonal P4/n space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing MnO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to four equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaMn4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.547
_cell_length_b   8.547
_cell_length_c   5.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.412
_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  0.000  0.500  0.876  1.0
  Ca  Ca1  1  0.500  0.000  0.124  1.0
  Mn  Mn2  1  0.717  0.411  0.394  1.0
  Mn  Mn3  1  0.411  0.283  0.606  1.0
  Mn  Mn4  1  0.911  0.783  0.394  1.0
  Mn  Mn5  1  0.217  0.911  0.606  1.0
  Mn  Mn6  1  0.283  0.589  0.394  1.0
  Mn  Mn7  1  0.089  0.217  0.394  1.0
  Mn  Mn8  1  0.783  0.089  0.606  1.0
  Mn  Mn9  1  0.589  0.717  0.606  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.572  0.762  0.931  1.0
  O  O13  1  0.738  0.072  0.931  1.0
  O  O14  1  0.262  0.928  0.931  1.0
  O  O15  1  0.428  0.238  0.931  1.0
  O  O16  1  0.928  0.738  0.069  1.0
  O  O17  1  0.762  0.428  0.069  1.0
  O  O18  1  0.238  0.572  0.069  1.0
  O  O19  1  0.072  0.262  0.069  1.0
  O  O20  1  0.208  0.394  0.530  1.0
  O  O21  1  0.106  0.708  0.530  1.0
  O  O22  1  0.894  0.292  0.530  1.0
  O  O23  1  0.792  0.606  0.530  1.0
  O  O24  1  0.708  0.894  0.470  1.0
  O  O25  1  0.394  0.792  0.470  1.0
  O  O26  1  0.606  0.208  0.470  1.0
  O  O27  1  0.292  0.106  0.470  1.0
[/CIF]
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The compound described by CaMn4O9 crystallizes in the tetragonal P4/n space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mn(1) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing MnO5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted square co-planar geometry to four equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Mn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaMn4O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.547
_cell_length_b   8.547
_cell_length_c   5.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.412
_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  0.000  0.500  0.876  1.0
  Ca  Ca1  1  0.500  0.000  0.124  1.0
  Mn  Mn2  1  0.717  0.411  0.394  1.0
  Mn  Mn3  1  0.411  0.283  0.606  1.0
  Mn  Mn4  1  0.911  0.783  0.394  1.0
  Mn  Mn5  1  0.217  0.911  0.606  1.0
  Mn  Mn6  1  0.283  0.589  0.394  1.0
  Mn  Mn7  1  0.089  0.217  0.394  1.0
  Mn  Mn8  1  0.783  0.089  0.606  1.0
  Mn  Mn9  1  0.589  0.717  0.606  1.0
  O  O10  1  0.500  0.500  0.500  1.0
  O  O11  1  0.000  0.000  0.500  1.0
  O  O12  1  0.572  0.762  0.931  1.0
  O  O13  1  0.738  0.072  0.931  1.0
  O  O14  1  0.262  0.928  0.931  1.0
  O  O15  1  0.428  0.238  0.931  1.0
  O  O16  1  0.928  0.738  0.069  1.0
  O  O17  1  0.762  0.428  0.069  1.0
  O  O18  1  0.238  0.572  0.069  1.0
  O  O19  1  0.072  0.262  0.069  1.0
  O  O20  1  0.208  0.394  0.530  1.0
  O  O21  1  0.106  0.708  0.530  1.0
  O  O22  1  0.894  0.292  0.530  1.0
  O  O23  1  0.792  0.606  0.530  1.0
  O  O24  1  0.708  0.894  0.470  1.0
  O  O25  1  0.394  0.792  0.470  1.0
  O  O26  1  0.606  0.208  0.470  1.0
  O  O27  1  0.292  0.106  0.470  1.0
[/CIF]
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