The compound described by SrCaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.468
_cell_length_c   7.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.087
_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
  Sr  Sr0  1  0.012  0.246  0.500  1.0
  Sr  Sr1  1  0.512  0.754  0.500  1.0
  Ca  Ca2  1  0.994  0.249  0.000  1.0
  Ca  Ca3  1  0.494  0.750  0.000  1.0
  Mn  Mn4  1  0.501  0.250  0.754  1.0
  Mn  Mn5  1  0.001  0.750  0.246  1.0
  Mn  Mn6  1  0.501  0.250  0.246  1.0
  Mn  Mn7  1  0.001  0.750  0.754  1.0
  O  O8  1  0.229  0.481  0.785  1.0
  O  O9  1  0.729  0.519  0.215  1.0
  O  O10  1  0.769  0.020  0.267  1.0
  O  O11  1  0.269  0.980  0.733  1.0
  O  O12  1  0.769  0.020  0.733  1.0
  O  O13  1  0.269  0.980  0.267  1.0
  O  O14  1  0.229  0.481  0.215  1.0
  O  O15  1  0.729  0.519  0.785  1.0
  O  O16  1  0.498  0.188  0.000  1.0
  O  O17  1  0.998  0.812  0.000  1.0
  O  O18  1  0.497  0.292  0.500  1.0
  O  O19  1  0.997  0.708  0.500  1.0
[/CIF]
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The compound described by SrCaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   5.468
_cell_length_c   7.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.087
_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
  Sr  Sr0  1  0.012  0.246  0.500  1.0
  Sr  Sr1  1  0.512  0.754  0.500  1.0
  Ca  Ca2  1  0.994  0.249  0.000  1.0
  Ca  Ca3  1  0.494  0.750  0.000  1.0
  Mn  Mn4  1  0.501  0.250  0.754  1.0
  Mn  Mn5  1  0.001  0.750  0.246  1.0
  Mn  Mn6  1  0.501  0.250  0.246  1.0
  Mn  Mn7  1  0.001  0.750  0.754  1.0
  O  O8  1  0.229  0.481  0.785  1.0
  O  O9  1  0.729  0.519  0.215  1.0
  O  O10  1  0.769  0.020  0.267  1.0
  O  O11  1  0.269  0.980  0.733  1.0
  O  O12  1  0.769  0.020  0.733  1.0
  O  O13  1  0.269  0.980  0.267  1.0
  O  O14  1  0.229  0.481  0.215  1.0
  O  O15  1  0.729  0.519  0.785  1.0
  O  O16  1  0.498  0.188  0.000  1.0
  O  O17  1  0.998  0.812  0.000  1.0
  O  O18  1  0.497  0.292  0.500  1.0
  O  O19  1  0.997  0.708  0.500  1.0
[/CIF]
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