The material structure described by CaMn4O6 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(2) and four equivalent Mn(1) atoms to form OMn6 octahedra that share corners with four equivalent O(3)Mn5 square pyramids, corners with two equivalent O(4)Ca2Mn2 tetrahedra, edges with two equivalent O(1)Mn6 octahedra, edges with six equivalent O(3)Mn5 square pyramids, and edges with four equivalent O(2)Ca2Mn3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with five equivalent O(3)Mn5 square pyramids, corners with four equivalent O(4)Ca2Mn2 tetrahedra, corners with two equivalent O(2)Ca2Mn3 trigonal bipyramids, edges with two equivalent O(1)Mn6 octahedra,  an edgeedge with one O(3)Mn5 square pyramid,  an edgeedge with one O(4)Ca2Mn2 tetrahedra, and edges with three equivalent O(2)Ca2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(2) and three equivalent Mn(1) atoms to form distorted OMn5 square pyramids that share corners with two equivalent O(1)Mn6 octahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with five equivalent O(2)Ca2Mn3 trigonal bipyramids, edges with three equivalent O(1)Mn6 octahedra, edges with four equivalent O(3)Mn5 square pyramids, and  an edgeedge with one O(2)Ca2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Mn(2) atoms to form OCa2Mn2 tetrahedra that share corners with two equivalent O(1)Mn6 octahedra, corners with four equivalent O(3)Mn5 square pyramids, corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with eight equivalent O(2)Ca2Mn3 trigonal bipyramids, and edges with two equivalent O(2)Ca2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_CaMn4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.161
_cell_length_b   5.408
_cell_length_c   15.609
_cell_angle_alpha   89.995
_cell_angle_beta   90.002
_cell_angle_gamma   107.084
_symmetry_Int_Tables_number   1
_cell_volume   255.071
_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  0.662  0.324  0.750  1.0
  Ca  Ca1  1  0.338  0.676  0.250  1.0
  Mn  Mn2  1  0.863  0.726  0.043  1.0
  Mn  Mn3  1  0.408  0.816  0.635  1.0
  Mn  Mn4  1  0.137  0.274  0.957  1.0
  Mn  Mn5  1  0.592  0.184  0.365  1.0
  Mn  Mn6  1  0.863  0.726  0.457  1.0
  Mn  Mn7  1  0.137  0.274  0.543  1.0
  Mn  Mn8  1  0.592  0.184  0.135  1.0
  Mn  Mn9  1  0.408  0.816  0.865  1.0
  O  O10  1  0.500  1.000  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.051  0.103  0.847  1.0
  O  O13  1  0.949  0.897  0.153  1.0
  O  O14  1  0.949  0.897  0.347  1.0
  O  O15  1  0.051  0.103  0.653  1.0
  O  O16  1  0.778  0.556  0.926  1.0
  O  O17  1  0.222  0.444  0.074  1.0
  O  O18  1  0.222  0.444  0.426  1.0
  O  O19  1  0.778  0.556  0.574  1.0
  O  O20  1  0.322  0.643  0.750  1.0
  O  O21  1  0.678  0.357  0.250  1.0
[/CIF]
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The material structure described by CaMn4O6 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(4) and four equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mn(2) and four equivalent Mn(1) atoms to form OMn6 octahedra that share corners with four equivalent O(3)Mn5 square pyramids, corners with two equivalent O(4)Ca2Mn2 tetrahedra, edges with two equivalent O(1)Mn6 octahedra, edges with six equivalent O(3)Mn5 square pyramids, and edges with four equivalent O(2)Ca2Mn3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted OCa2Mn3 trigonal bipyramids that share corners with five equivalent O(3)Mn5 square pyramids, corners with four equivalent O(4)Ca2Mn2 tetrahedra, corners with two equivalent O(2)Ca2Mn3 trigonal bipyramids, edges with two equivalent O(1)Mn6 octahedra,  an edgeedge with one O(3)Mn5 square pyramid,  an edgeedge with one O(4)Ca2Mn2 tetrahedra, and edges with three equivalent O(2)Ca2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Mn(2) and three equivalent Mn(1) atoms to form distorted OMn5 square pyramids that share corners with two equivalent O(1)Mn6 octahedra, corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with five equivalent O(2)Ca2Mn3 trigonal bipyramids, edges with three equivalent O(1)Mn6 octahedra, edges with four equivalent O(3)Mn5 square pyramids, and  an edgeedge with one O(2)Ca2Mn3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Mn(2) atoms to form OCa2Mn2 tetrahedra that share corners with two equivalent O(1)Mn6 octahedra, corners with four equivalent O(3)Mn5 square pyramids, corners with two equivalent O(4)Ca2Mn2 tetrahedra, corners with eight equivalent O(2)Ca2Mn3 trigonal bipyramids, and edges with two equivalent O(2)Ca2Mn3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_CaMn4O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.161
_cell_length_b   5.408
_cell_length_c   15.609
_cell_angle_alpha   89.995
_cell_angle_beta   90.002
_cell_angle_gamma   107.084
_symmetry_Int_Tables_number   1
_cell_volume   255.071
_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  0.662  0.324  0.750  1.0
  Ca  Ca1  1  0.338  0.676  0.250  1.0
  Mn  Mn2  1  0.863  0.726  0.043  1.0
  Mn  Mn3  1  0.408  0.816  0.635  1.0
  Mn  Mn4  1  0.137  0.274  0.957  1.0
  Mn  Mn5  1  0.592  0.184  0.365  1.0
  Mn  Mn6  1  0.863  0.726  0.457  1.0
  Mn  Mn7  1  0.137  0.274  0.543  1.0
  Mn  Mn8  1  0.592  0.184  0.135  1.0
  Mn  Mn9  1  0.408  0.816  0.865  1.0
  O  O10  1  0.500  1.000  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
  O  O12  1  0.051  0.103  0.847  1.0
  O  O13  1  0.949  0.897  0.153  1.0
  O  O14  1  0.949  0.897  0.347  1.0
  O  O15  1  0.051  0.103  0.653  1.0
  O  O16  1  0.778  0.556  0.926  1.0
  O  O17  1  0.222  0.444  0.074  1.0
  O  O18  1  0.222  0.444  0.426  1.0
  O  O19  1  0.778  0.556  0.574  1.0
  O  O20  1  0.322  0.643  0.750  1.0
  O  O21  1  0.678  0.357  0.250  1.0
[/CIF]
.