The material structure described by SrCaTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(1) atoms. Ca(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaTiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.468
_cell_length_c   7.704
_cell_angle_alpha   90.049
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.741
_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  0.988  0.504  0.749  1.0
  Sr  Sr1  1  0.488  0.996  0.751  1.0
  Ca  Ca2  1  0.018  0.497  0.250  1.0
  Ca  Ca3  1  0.518  0.003  0.250  1.0
  Ti  Ti4  1  0.500  0.502  0.005  1.0
  Ti  Ti5  1  0.000  0.998  0.495  1.0
  Mn  Mn6  1  0.000  0.999  0.004  1.0
  Mn  Mn7  1  0.500  0.501  0.496  1.0
  O  O8  1  0.502  0.455  0.747  1.0
  O  O9  1  0.002  0.045  0.753  1.0
  O  O10  1  0.491  0.563  0.253  1.0
  O  O11  1  0.991  0.937  0.247  1.0
  O  O12  1  0.228  0.733  0.979  1.0
  O  O13  1  0.728  0.767  0.521  1.0
  O  O14  1  0.767  0.273  0.465  1.0
  O  O15  1  0.267  0.227  0.035  1.0
  O  O16  1  0.772  0.266  0.036  1.0
  O  O17  1  0.272  0.234  0.464  1.0
  O  O18  1  0.233  0.729  0.520  1.0
  O  O19  1  0.733  0.771  0.980  1.0
[/CIF]
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The material structure described by SrCaTiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(1) atoms. Ca(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1), one Ti(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Ca(1), one Ti(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaTiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.468
_cell_length_c   7.704
_cell_angle_alpha   90.049
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.741
_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  0.988  0.504  0.749  1.0
  Sr  Sr1  1  0.488  0.996  0.751  1.0
  Ca  Ca2  1  0.018  0.497  0.250  1.0
  Ca  Ca3  1  0.518  0.003  0.250  1.0
  Ti  Ti4  1  0.500  0.502  0.005  1.0
  Ti  Ti5  1  0.000  0.998  0.495  1.0
  Mn  Mn6  1  0.000  0.999  0.004  1.0
  Mn  Mn7  1  0.500  0.501  0.496  1.0
  O  O8  1  0.502  0.455  0.747  1.0
  O  O9  1  0.002  0.045  0.753  1.0
  O  O10  1  0.491  0.563  0.253  1.0
  O  O11  1  0.991  0.937  0.247  1.0
  O  O12  1  0.228  0.733  0.979  1.0
  O  O13  1  0.728  0.767  0.521  1.0
  O  O14  1  0.767  0.273  0.465  1.0
  O  O15  1  0.267  0.227  0.035  1.0
  O  O16  1  0.772  0.266  0.036  1.0
  O  O17  1  0.272  0.234  0.464  1.0
  O  O18  1  0.233  0.729  0.520  1.0
  O  O19  1  0.733  0.771  0.980  1.0
[/CIF]
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