The compound described by Ca3Mn2(SbO6)2 crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Sb(1) atom. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Mn(1), and one Sb(1) atom to form distorted edge-sharing OCa2MnSb trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Mn(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Sb(1) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca3Mn2(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.772
_cell_length_b   5.407
_cell_length_c   5.435
_cell_angle_alpha   89.707
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.376
_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  0.558  0.512  1.0
  Ca  Ca1  1  0.500  0.448  0.491  1.0
  Ca  Ca2  1  0.500  0.959  0.009  1.0
  Mn  Mn3  1  0.757  1.000  0.502  1.0
  Mn  Mn4  1  0.243  1.000  0.502  1.0
  Sb  Sb5  1  0.757  0.492  0.999  1.0
  Sb  Sb6  1  0.243  0.492  0.999  1.0
  O  O7  1  0.708  0.708  0.292  1.0
  O  O8  1  0.306  0.211  0.216  1.0
  O  O9  1  0.219  0.305  0.686  1.0
  O  O10  1  0.792  0.791  0.788  1.0
  O  O11  1  0.694  0.211  0.216  1.0
  O  O12  1  0.208  0.791  0.788  1.0
  O  O13  1  0.500  0.518  0.919  1.0
  O  O14  1  0.292  0.708  0.292  1.0
  O  O15  1  0.000  0.986  0.419  1.0
  O  O16  1  0.781  0.305  0.686  1.0
  O  O17  1  0.000  0.470  0.096  1.0
  O  O18  1  0.500  0.010  0.582  1.0
[/CIF]
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The compound described by Ca3Mn2(SbO6)2 crystallizes in the monoclinic Pm space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(5), one O(8), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. Sb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form SbO6 octahedra that share corners with two equivalent Sb(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Sb(1) atom. In the second O site, O(2) is bonded to one Ca(2), one Ca(3), one Mn(1), and one Sb(1) atom to form distorted edge-sharing OCa2MnSb trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Mn(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(3), one Mn(1), and one Sb(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Sb(1) atoms. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1) and two equivalent Mn(1) atoms. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent Sb(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(2), one Ca(3), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca3Mn2(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.772
_cell_length_b   5.407
_cell_length_c   5.435
_cell_angle_alpha   89.707
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.376
_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  0.558  0.512  1.0
  Ca  Ca1  1  0.500  0.448  0.491  1.0
  Ca  Ca2  1  0.500  0.959  0.009  1.0
  Mn  Mn3  1  0.757  1.000  0.502  1.0
  Mn  Mn4  1  0.243  1.000  0.502  1.0
  Sb  Sb5  1  0.757  0.492  0.999  1.0
  Sb  Sb6  1  0.243  0.492  0.999  1.0
  O  O7  1  0.708  0.708  0.292  1.0
  O  O8  1  0.306  0.211  0.216  1.0
  O  O9  1  0.219  0.305  0.686  1.0
  O  O10  1  0.792  0.791  0.788  1.0
  O  O11  1  0.694  0.211  0.216  1.0
  O  O12  1  0.208  0.791  0.788  1.0
  O  O13  1  0.500  0.518  0.919  1.0
  O  O14  1  0.292  0.708  0.292  1.0
  O  O15  1  0.000  0.986  0.419  1.0
  O  O16  1  0.781  0.305  0.686  1.0
  O  O17  1  0.000  0.470  0.096  1.0
  O  O18  1  0.500  0.010  0.582  1.0
[/CIF]
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