The structure described by CaMn4O8 crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted corner-sharing OCaMn3 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(3) atoms to form corner-sharing OCaMn3 tetrahedra. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   6.466
_cell_length_c   9.407
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   63.321
_symmetry_Int_Tables_number   1
_cell_volume   315.778
_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  0.383  0.984  0.547  1.0
  Ca  Ca1  1  0.117  0.516  0.047  1.0
  Mn  Mn2  1  0.088  0.575  0.366  1.0
  Mn  Mn3  1  0.596  0.558  0.358  1.0
  Mn  Mn4  1  0.904  0.942  0.858  1.0
  Mn  Mn5  1  0.412  0.925  0.866  1.0
  Mn  Mn6  1  0.117  0.013  0.148  1.0
  Mn  Mn7  1  0.620  0.013  0.148  1.0
  Mn  Mn8  1  0.880  0.487  0.648  1.0
  Mn  Mn9  1  0.383  0.487  0.648  1.0
  O  O10  1  0.959  0.831  0.230  1.0
  O  O11  1  0.438  0.874  0.253  1.0
  O  O12  1  0.091  0.087  0.762  1.0
  O  O13  1  0.572  0.087  0.762  1.0
  O  O14  1  0.928  0.413  0.262  1.0
  O  O15  1  0.409  0.413  0.262  1.0
  O  O16  1  0.062  0.626  0.753  1.0
  O  O17  1  0.541  0.669  0.730  1.0
  O  O18  1  0.306  0.138  0.029  1.0
  O  O19  1  0.801  0.149  0.030  1.0
  O  O20  1  0.736  0.785  0.963  1.0
  O  O21  1  0.228  0.785  0.963  1.0
  O  O22  1  0.194  0.362  0.529  1.0
  O  O23  1  0.699  0.351  0.530  1.0
  O  O24  1  0.764  0.715  0.463  1.0
  O  O25  1  0.272  0.715  0.463  1.0
[/CIF]
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The structure described by CaMn4O8 crystallizes in the orthorhombic Cmc2_1 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), two equivalent O(3), and two equivalent O(6) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Mn site, Mn(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 53-56°. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 48-56°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted corner-sharing OCaMn3 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(3) atoms to form corner-sharing OCaMn3 tetrahedra. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(3) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Mn(1), one Mn(2), and one Mn(3) atom. is represented by the CIF card [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.810
_cell_length_b   6.466
_cell_length_c   9.407
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   63.321
_symmetry_Int_Tables_number   1
_cell_volume   315.778
_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  0.383  0.984  0.547  1.0
  Ca  Ca1  1  0.117  0.516  0.047  1.0
  Mn  Mn2  1  0.088  0.575  0.366  1.0
  Mn  Mn3  1  0.596  0.558  0.358  1.0
  Mn  Mn4  1  0.904  0.942  0.858  1.0
  Mn  Mn5  1  0.412  0.925  0.866  1.0
  Mn  Mn6  1  0.117  0.013  0.148  1.0
  Mn  Mn7  1  0.620  0.013  0.148  1.0
  Mn  Mn8  1  0.880  0.487  0.648  1.0
  Mn  Mn9  1  0.383  0.487  0.648  1.0
  O  O10  1  0.959  0.831  0.230  1.0
  O  O11  1  0.438  0.874  0.253  1.0
  O  O12  1  0.091  0.087  0.762  1.0
  O  O13  1  0.572  0.087  0.762  1.0
  O  O14  1  0.928  0.413  0.262  1.0
  O  O15  1  0.409  0.413  0.262  1.0
  O  O16  1  0.062  0.626  0.753  1.0
  O  O17  1  0.541  0.669  0.730  1.0
  O  O18  1  0.306  0.138  0.029  1.0
  O  O19  1  0.801  0.149  0.030  1.0
  O  O20  1  0.736  0.785  0.963  1.0
  O  O21  1  0.228  0.785  0.963  1.0
  O  O22  1  0.194  0.362  0.529  1.0
  O  O23  1  0.699  0.351  0.530  1.0
  O  O24  1  0.764  0.715  0.463  1.0
  O  O25  1  0.272  0.715  0.463  1.0
[/CIF]
.