The compound described by Mn3Cu(SeO3)4 crystallizes in the triclinic P-1 space group. There are three 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 corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. Cu(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Cu(1), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Se(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3), one Cu(1), and one Se(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(2), one Cu(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Se(2) atom. is represented by the CIF file [CIF]
data_Mn3Cu(SeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.241
_cell_length_b   6.139
_cell_length_c   7.879
_cell_angle_alpha   89.701
_cell_angle_beta   90.834
_cell_angle_gamma   91.625
_symmetry_Int_Tables_number   1
_cell_volume   253.369
_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
  Mn  Mn0  1  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Se  Se4  1  0.509  0.530  0.244  1.0
  Se  Se5  1  0.984  0.034  0.245  1.0
  Se  Se6  1  0.491  0.470  0.756  1.0
  Se  Se7  1  0.016  0.966  0.755  1.0
  O  O8  1  0.617  0.695  0.080  1.0
  O  O9  1  0.869  0.182  0.416  1.0
  O  O10  1  0.371  0.317  0.583  1.0
  O  O11  1  0.121  0.801  0.926  1.0
  O  O12  1  0.383  0.305  0.920  1.0
  O  O13  1  0.131  0.818  0.584  1.0
  O  O14  1  0.629  0.683  0.417  1.0
  O  O15  1  0.879  0.199  0.074  1.0
  O  O16  1  0.177  0.575  0.245  1.0
  O  O17  1  0.313  0.080  0.252  1.0
  O  O18  1  0.823  0.425  0.755  1.0
  O  O19  1  0.687  0.920  0.748  1.0
[/CIF]
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The compound described by Mn3Cu(SeO3)4 crystallizes in the triclinic P-1 space group. There are three 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 corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Cu(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. Cu(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form CuO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(3), one Cu(1), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Se(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3), one Cu(1), and one Se(2) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mn(2), one Cu(1), and one Se(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Mn(1), one Mn(3), and one Se(2) atom. is represented by the CIF file [CIF]
data_Mn3Cu(SeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.241
_cell_length_b   6.139
_cell_length_c   7.879
_cell_angle_alpha   89.701
_cell_angle_beta   90.834
_cell_angle_gamma   91.625
_symmetry_Int_Tables_number   1
_cell_volume   253.369
_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
  Mn  Mn0  1  0.500  0.000  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.000  1.0
  Se  Se4  1  0.509  0.530  0.244  1.0
  Se  Se5  1  0.984  0.034  0.245  1.0
  Se  Se6  1  0.491  0.470  0.756  1.0
  Se  Se7  1  0.016  0.966  0.755  1.0
  O  O8  1  0.617  0.695  0.080  1.0
  O  O9  1  0.869  0.182  0.416  1.0
  O  O10  1  0.371  0.317  0.583  1.0
  O  O11  1  0.121  0.801  0.926  1.0
  O  O12  1  0.383  0.305  0.920  1.0
  O  O13  1  0.131  0.818  0.584  1.0
  O  O14  1  0.629  0.683  0.417  1.0
  O  O15  1  0.879  0.199  0.074  1.0
  O  O16  1  0.177  0.575  0.245  1.0
  O  O17  1  0.313  0.080  0.252  1.0
  O  O18  1  0.823  0.425  0.755  1.0
  O  O19  1  0.687  0.920  0.748  1.0
[/CIF]
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