The material described by CaMn4O8 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are eight inequivalent O sites. In the first O site, O(5) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OCaMn3 trigonal pyramids. In the second O site, O(6) is bonded to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OCaMn3 trigonal pyramids. In the third O site, O(7) is bonded to one Ca(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fourth O site, O(8) is bonded to one Ca(1), one Mn(3), and two equivalent Mn(4) atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(4) is bonded to one Ca(1), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   9.614
_cell_length_c   14.060
_cell_angle_alpha   47.313
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.418
_cell_formula_units_Z   4
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  0.867  0.114  0.142  1.0
  Ca  Ca1  1  0.367  0.886  0.358  1.0
  Ca  Ca2  1  0.633  0.114  0.642  1.0
  Ca  Ca3  1  0.133  0.886  0.858  1.0
  Mn  Mn4  1  0.883  0.184  0.901  1.0
  Mn  Mn5  1  0.377  0.185  0.912  1.0
  Mn  Mn6  1  0.869  0.480  0.102  1.0
  Mn  Mn7  1  0.370  0.466  0.108  1.0
  Mn  Mn8  1  0.369  0.520  0.398  1.0
  Mn  Mn9  1  0.870  0.534  0.392  1.0
  Mn  Mn10  1  0.383  0.816  0.599  1.0
  Mn  Mn11  1  0.877  0.815  0.588  1.0
  Mn  Mn12  1  0.123  0.185  0.412  1.0
  Mn  Mn13  1  0.617  0.184  0.401  1.0
  Mn  Mn14  1  0.130  0.466  0.608  1.0
  Mn  Mn15  1  0.631  0.480  0.602  1.0
  Mn  Mn16  1  0.131  0.520  0.898  1.0
  Mn  Mn17  1  0.630  0.534  0.892  1.0
  Mn  Mn18  1  0.117  0.816  0.099  1.0
  Mn  Mn19  1  0.623  0.815  0.088  1.0
  O  O20  1  0.142  0.725  0.716  1.0
  O  O21  1  0.628  0.736  0.709  1.0
  O  O22  1  0.124  0.395  0.400  1.0
  O  O23  1  0.610  0.386  0.402  1.0
  O  O24  1  0.110  0.614  0.098  1.0
  O  O25  1  0.624  0.605  0.100  1.0
  O  O26  1  0.128  0.264  0.791  1.0
  O  O27  1  0.642  0.275  0.784  1.0
  O  O28  1  0.358  0.725  0.216  1.0
  O  O29  1  0.872  0.736  0.209  1.0
  O  O30  1  0.376  0.395  0.900  1.0
  O  O31  1  0.890  0.386  0.902  1.0
  O  O32  1  0.876  0.605  0.600  1.0
  O  O33  1  0.390  0.614  0.598  1.0
  O  O34  1  0.858  0.275  0.284  1.0
  O  O35  1  0.372  0.264  0.291  1.0
  O  O36  1  0.860  0.067  0.534  1.0
  O  O37  1  0.396  0.062  0.545  1.0
  O  O38  1  0.394  0.346  0.593  1.0
  O  O39  1  0.855  0.356  0.582  1.0
  O  O40  1  0.360  0.933  0.966  1.0
  O  O41  1  0.896  0.938  0.955  1.0
  O  O42  1  0.894  0.654  0.907  1.0
  O  O43  1  0.355  0.644  0.918  1.0
  O  O44  1  0.104  0.062  0.045  1.0
  O  O45  1  0.640  0.067  0.034  1.0
  O  O46  1  0.106  0.346  0.093  1.0
  O  O47  1  0.645  0.356  0.082  1.0
  O  O48  1  0.140  0.933  0.466  1.0
  O  O49  1  0.604  0.938  0.455  1.0
  O  O50  1  0.145  0.644  0.418  1.0
  O  O51  1  0.606  0.654  0.407  1.0
[/CIF]
.
The material described by CaMn4O8 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 5-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the fourth Mn site, Mn(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are eight inequivalent O sites. In the first O site, O(5) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing OCaMn3 trigonal pyramids. In the second O site, O(6) is bonded to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OCaMn3 trigonal pyramids. In the third O site, O(7) is bonded to one Ca(1), one Mn(4), and two equivalent Mn(3) atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fourth O site, O(8) is bonded to one Ca(1), one Mn(3), and two equivalent Mn(4) atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. In the eighth O site, O(4) is bonded to one Ca(1), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. is represented by the CIF card [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.143
_cell_length_b   9.614
_cell_length_c   14.060
_cell_angle_alpha   47.313
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   610.418
_cell_formula_units_Z   4
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  0.867  0.114  0.142  1.0
  Ca  Ca1  1  0.367  0.886  0.358  1.0
  Ca  Ca2  1  0.633  0.114  0.642  1.0
  Ca  Ca3  1  0.133  0.886  0.858  1.0
  Mn  Mn4  1  0.883  0.184  0.901  1.0
  Mn  Mn5  1  0.377  0.185  0.912  1.0
  Mn  Mn6  1  0.869  0.480  0.102  1.0
  Mn  Mn7  1  0.370  0.466  0.108  1.0
  Mn  Mn8  1  0.369  0.520  0.398  1.0
  Mn  Mn9  1  0.870  0.534  0.392  1.0
  Mn  Mn10  1  0.383  0.816  0.599  1.0
  Mn  Mn11  1  0.877  0.815  0.588  1.0
  Mn  Mn12  1  0.123  0.185  0.412  1.0
  Mn  Mn13  1  0.617  0.184  0.401  1.0
  Mn  Mn14  1  0.130  0.466  0.608  1.0
  Mn  Mn15  1  0.631  0.480  0.602  1.0
  Mn  Mn16  1  0.131  0.520  0.898  1.0
  Mn  Mn17  1  0.630  0.534  0.892  1.0
  Mn  Mn18  1  0.117  0.816  0.099  1.0
  Mn  Mn19  1  0.623  0.815  0.088  1.0
  O  O20  1  0.142  0.725  0.716  1.0
  O  O21  1  0.628  0.736  0.709  1.0
  O  O22  1  0.124  0.395  0.400  1.0
  O  O23  1  0.610  0.386  0.402  1.0
  O  O24  1  0.110  0.614  0.098  1.0
  O  O25  1  0.624  0.605  0.100  1.0
  O  O26  1  0.128  0.264  0.791  1.0
  O  O27  1  0.642  0.275  0.784  1.0
  O  O28  1  0.358  0.725  0.216  1.0
  O  O29  1  0.872  0.736  0.209  1.0
  O  O30  1  0.376  0.395  0.900  1.0
  O  O31  1  0.890  0.386  0.902  1.0
  O  O32  1  0.876  0.605  0.600  1.0
  O  O33  1  0.390  0.614  0.598  1.0
  O  O34  1  0.858  0.275  0.284  1.0
  O  O35  1  0.372  0.264  0.291  1.0
  O  O36  1  0.860  0.067  0.534  1.0
  O  O37  1  0.396  0.062  0.545  1.0
  O  O38  1  0.394  0.346  0.593  1.0
  O  O39  1  0.855  0.356  0.582  1.0
  O  O40  1  0.360  0.933  0.966  1.0
  O  O41  1  0.896  0.938  0.955  1.0
  O  O42  1  0.894  0.654  0.907  1.0
  O  O43  1  0.355  0.644  0.918  1.0
  O  O44  1  0.104  0.062  0.045  1.0
  O  O45  1  0.640  0.067  0.034  1.0
  O  O46  1  0.106  0.346  0.093  1.0
  O  O47  1  0.645  0.356  0.082  1.0
  O  O48  1  0.140  0.933  0.466  1.0
  O  O49  1  0.604  0.938  0.455  1.0
  O  O50  1  0.145  0.644  0.418  1.0
  O  O51  1  0.606  0.654  0.407  1.0
[/CIF]
.