The structure described by CaV4Mn2CuO12 crystallizes in the orthorhombic Immm space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_CaMn2V4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.463
_cell_length_c   6.463
_cell_angle_alpha   71.213
_cell_angle_beta   69.736
_cell_angle_gamma   109.366
_symmetry_Int_Tables_number   1
_cell_volume   207.761
_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  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.000  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.818  0.525  0.293  1.0
  O  O9  1  0.182  0.475  0.707  1.0
  O  O10  1  0.818  0.111  0.707  1.0
  O  O11  1  0.182  0.889  0.293  1.0
  O  O12  1  0.692  0.189  0.119  1.0
  O  O13  1  0.308  0.811  0.881  1.0
  O  O14  1  0.308  0.189  0.504  1.0
  O  O15  1  0.692  0.811  0.496  1.0
  O  O16  1  0.494  0.304  0.810  1.0
  O  O17  1  0.506  0.696  0.190  1.0
  O  O18  1  0.886  0.696  0.810  1.0
  O  O19  1  0.114  0.304  0.190  1.0
[/CIF]
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The structure described by CaV4Mn2CuO12 crystallizes in the orthorhombic Immm space group. Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-37°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. In the second Mn site, Mn(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(1) atom. is represented by the CIF file [CIF]
data_CaMn2V4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.463
_cell_length_c   6.463
_cell_angle_alpha   71.213
_cell_angle_beta   69.736
_cell_angle_gamma   109.366
_symmetry_Int_Tables_number   1
_cell_volume   207.761
_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  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.000  1.0
  V  V6  1  0.000  0.000  0.500  1.0
  Cu  Cu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.818  0.525  0.293  1.0
  O  O9  1  0.182  0.475  0.707  1.0
  O  O10  1  0.818  0.111  0.707  1.0
  O  O11  1  0.182  0.889  0.293  1.0
  O  O12  1  0.692  0.189  0.119  1.0
  O  O13  1  0.308  0.811  0.881  1.0
  O  O14  1  0.308  0.189  0.504  1.0
  O  O15  1  0.692  0.811  0.496  1.0
  O  O16  1  0.494  0.304  0.810  1.0
  O  O17  1  0.506  0.696  0.190  1.0
  O  O18  1  0.886  0.696  0.810  1.0
  O  O19  1  0.114  0.304  0.190  1.0
[/CIF]
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