The material described by Ca2MnSbO6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms 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 29-32°. Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms 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 30-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), and two equivalent Sb(1) atoms to form corner-sharing OCa2Sb2 tetrahedra. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mn(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(1), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MnSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.686
_cell_length_c   7.718
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.861
_symmetry_Int_Tables_number   1
_cell_volume   244.967
_cell_formula_units_Z   2
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  0.521  0.561  0.750  1.0
  Ca  Ca1  1  0.479  0.439  0.250  1.0
  Ca  Ca2  1  0.008  0.038  0.750  1.0
  Ca  Ca3  1  0.992  0.962  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.000  1.000  1.0
  O  O6  1  0.895  0.541  0.250  1.0
  O  O7  1  0.105  0.459  0.750  1.0
  O  O8  1  0.417  0.963  0.750  1.0
  O  O9  1  0.583  0.037  0.250  1.0
  O  O10  1  0.302  0.703  0.451  1.0
  O  O11  1  0.698  0.297  0.951  1.0
  O  O12  1  0.302  0.703  0.049  1.0
  O  O13  1  0.698  0.297  0.549  1.0
  O  O14  1  0.180  0.221  0.051  1.0
  O  O15  1  0.820  0.779  0.551  1.0
  O  O16  1  0.180  0.221  0.449  1.0
  O  O17  1  0.820  0.779  0.949  1.0
  Sb  Sb18  1  1.000  0.500  0.500  1.0
  Sb  Sb19  1  1.000  0.500  0.000  1.0
[/CIF]
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The material described by Ca2MnSbO6 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(4), and four equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(3), and four equivalent O(4) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms 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 29-32°. Sb(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms 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 30-37°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), and two equivalent Sb(1) atoms to form corner-sharing OCa2Sb2 tetrahedra. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one Ca(1), one Ca(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Mn(1), and one Sb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Mn(1), and one Sb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MnSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.686
_cell_length_c   7.718
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   93.861
_symmetry_Int_Tables_number   1
_cell_volume   244.967
_cell_formula_units_Z   2
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  0.521  0.561  0.750  1.0
  Ca  Ca1  1  0.479  0.439  0.250  1.0
  Ca  Ca2  1  0.008  0.038  0.750  1.0
  Ca  Ca3  1  0.992  0.962  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.000  1.000  1.0
  O  O6  1  0.895  0.541  0.250  1.0
  O  O7  1  0.105  0.459  0.750  1.0
  O  O8  1  0.417  0.963  0.750  1.0
  O  O9  1  0.583  0.037  0.250  1.0
  O  O10  1  0.302  0.703  0.451  1.0
  O  O11  1  0.698  0.297  0.951  1.0
  O  O12  1  0.302  0.703  0.049  1.0
  O  O13  1  0.698  0.297  0.549  1.0
  O  O14  1  0.180  0.221  0.051  1.0
  O  O15  1  0.820  0.779  0.551  1.0
  O  O16  1  0.180  0.221  0.449  1.0
  O  O17  1  0.820  0.779  0.949  1.0
  Sb  Sb18  1  1.000  0.500  0.500  1.0
  Sb  Sb19  1  1.000  0.500  0.000  1.0
[/CIF]
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