The compound described by SrCaMn2O6 crystallizes in the tetragonal I-42m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra and faces with eight equivalent Mn(1)O6 octahedra. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_SrCaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.382
_cell_length_c   5.434
_cell_angle_alpha   60.332
_cell_angle_beta   60.338
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   112.372
_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  0.250  0.750  0.500  1.0
  Mn  Mn1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  1.000  1.000  0.000  1.0
  O  O3  1  0.750  0.750  0.500  1.0
  O  O4  1  0.250  0.250  0.500  1.0
  O  O5  1  0.287  0.787  0.022  1.0
  O  O6  1  0.691  0.191  0.022  1.0
  O  O7  1  0.213  0.309  0.978  1.0
  O  O8  1  0.809  0.713  0.978  1.0
  Sr  Sr9  1  0.750  0.250  0.500  1.0
[/CIF]
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The compound described by SrCaMn2O6 crystallizes in the tetragonal I-42m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra and faces with eight equivalent Mn(1)O6 octahedra. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_SrCaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.382
_cell_length_c   5.434
_cell_angle_alpha   60.332
_cell_angle_beta   60.338
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   112.372
_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  0.250  0.750  0.500  1.0
  Mn  Mn1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  1.000  1.000  0.000  1.0
  O  O3  1  0.750  0.750  0.500  1.0
  O  O4  1  0.250  0.250  0.500  1.0
  O  O5  1  0.287  0.787  0.022  1.0
  O  O6  1  0.691  0.191  0.022  1.0
  O  O7  1  0.213  0.309  0.978  1.0
  O  O8  1  0.809  0.713  0.978  1.0
  Sr  Sr9  1  0.750  0.250  0.500  1.0
[/CIF]
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