The compound described by CaV4Mn(CuO6)2 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 38-40°. Mn(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-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 Cu(2) atom. is represented by the CIF file [CIF]
data_CaMnV4(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.438
_cell_length_b   6.438
_cell_length_c   6.438
_cell_angle_alpha   110.508
_cell_angle_beta   108.982
_cell_angle_gamma   108.928
_symmetry_Int_Tables_number   1
_cell_volume   205.370
_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  0.000  0.500  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.694  0.176  0.870  1.0
  O  O9  1  0.306  0.824  0.130  1.0
  O  O10  1  0.306  0.176  0.482  1.0
  O  O11  1  0.694  0.824  0.518  1.0
  O  O12  1  0.882  0.702  0.180  1.0
  O  O13  1  0.118  0.298  0.820  1.0
  O  O14  1  0.478  0.298  0.180  1.0
  O  O15  1  0.522  0.702  0.820  1.0
  O  O16  1  0.183  0.878  0.695  1.0
  O  O17  1  0.817  0.122  0.305  1.0
  O  O18  1  0.183  0.488  0.305  1.0
  O  O19  1  0.817  0.512  0.695  1.0
[/CIF]
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The compound described by CaV4Mn(CuO6)2 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 38-40°. Mn(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent V(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 4-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 Cu(2) atom. is represented by the CIF file [CIF]
data_CaMnV4(CuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.438
_cell_length_b   6.438
_cell_length_c   6.438
_cell_angle_alpha   110.508
_cell_angle_beta   108.982
_cell_angle_gamma   108.928
_symmetry_Int_Tables_number   1
_cell_volume   205.370
_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  0.000  0.500  1.0
  V  V2  1  0.000  0.500  0.000  1.0
  V  V3  1  0.500  0.000  0.000  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.694  0.176  0.870  1.0
  O  O9  1  0.306  0.824  0.130  1.0
  O  O10  1  0.306  0.176  0.482  1.0
  O  O11  1  0.694  0.824  0.518  1.0
  O  O12  1  0.882  0.702  0.180  1.0
  O  O13  1  0.118  0.298  0.820  1.0
  O  O14  1  0.478  0.298  0.180  1.0
  O  O15  1  0.522  0.702  0.820  1.0
  O  O16  1  0.183  0.878  0.695  1.0
  O  O17  1  0.817  0.122  0.305  1.0
  O  O18  1  0.183  0.488  0.305  1.0
  O  O19  1  0.817  0.512  0.695  1.0
[/CIF]
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