The material described by CaCu3Mn4O12 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-44°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(3), one Mn(4), and one Cu(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded to one Ca(1), one Mn(2), one Mn(3), and one Cu(1) atom to form distorted corner-sharing OCaMn2Cu tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_CaMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.411
_cell_length_b   6.385
_cell_length_c   6.425
_cell_angle_alpha   70.441
_cell_angle_beta   110.929
_cell_angle_gamma   71.714
_symmetry_Int_Tables_number   1
_cell_volume   201.478
_cell_formula_units_Z   1
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  1.000  1.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  1.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.703  0.817  0.860  1.0
  O  O9  1  0.314  0.824  0.480  1.0
  O  O10  1  0.686  0.176  0.520  1.0
  O  O11  1  0.862  0.314  0.173  1.0
  O  O12  1  0.832  0.474  0.694  1.0
  O  O13  1  0.168  0.526  0.306  1.0
  O  O14  1  0.516  0.317  0.821  1.0
  O  O15  1  0.824  0.868  0.306  1.0
  O  O16  1  0.297  0.183  0.140  1.0
  O  O17  1  0.484  0.683  0.179  1.0
  O  O18  1  0.138  0.686  0.827  1.0
  O  O19  1  0.176  0.132  0.694  1.0
[/CIF]
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The material described by CaCu3Mn4O12 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO12 cuboctahedra that share faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(2)O6 octahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Mn(4)O6 octahedra. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-44°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 43-44°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-43°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(6) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(3), one Mn(4), and one Cu(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Mn(2), and one Cu(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded to one Ca(1), one Mn(2), one Mn(3), and one Cu(1) atom to form distorted corner-sharing OCaMn2Cu tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(2), one Mn(4), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Mn(1), one Mn(4), and one Cu(1) atom. is represented by the CIF card [CIF]
data_CaMn4(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.411
_cell_length_b   6.385
_cell_length_c   6.425
_cell_angle_alpha   70.441
_cell_angle_beta   110.929
_cell_angle_gamma   71.714
_symmetry_Int_Tables_number   1
_cell_volume   201.478
_cell_formula_units_Z   1
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  1.000  1.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  1.000  0.000  1.0
  Cu  Cu5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  1.000  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.703  0.817  0.860  1.0
  O  O9  1  0.314  0.824  0.480  1.0
  O  O10  1  0.686  0.176  0.520  1.0
  O  O11  1  0.862  0.314  0.173  1.0
  O  O12  1  0.832  0.474  0.694  1.0
  O  O13  1  0.168  0.526  0.306  1.0
  O  O14  1  0.516  0.317  0.821  1.0
  O  O15  1  0.824  0.868  0.306  1.0
  O  O16  1  0.297  0.183  0.140  1.0
  O  O17  1  0.484  0.683  0.179  1.0
  O  O18  1  0.138  0.686  0.827  1.0
  O  O19  1  0.176  0.132  0.694  1.0
[/CIF]
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