The material described by SrCaTiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Sr(1) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ca(1) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Mn(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ti(1), and one Mn(1) atom to form distorted OSr4TiMn octahedra that share corners with four equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(6)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4TiMn octahedra, edges with four equivalent O(1)Sr4TiMn octahedra, faces with two equivalent O(5)Sr2Ca2Mn2 octahedra, and faces with two equivalent O(6)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the second O site, O(2) is bonded in a distorted linear 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 distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4TiMn octahedra, edges with two equivalent O(5)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4TiMn octahedra, and faces with four equivalent O(6)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(6)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4TiMn octahedra, edges with two equivalent O(6)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4TiMn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 5-61°. is represented by the CIF card [CIF]
data_SrCaTiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.868
_cell_length_b   3.885
_cell_length_c   7.742
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   116.345
_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  0.500  0.500  0.736  1.0
  Mn  Mn1  1  0.000  1.000  0.499  1.0
  O  O2  1  0.000  1.000  0.257  1.0
  O  O3  1  1.000  0.000  0.747  1.0
  O  O4  1  1.000  0.500  0.998  1.0
  O  O5  1  0.500  1.000  0.998  1.0
  O  O6  1  1.000  0.500  0.514  1.0
  O  O7  1  0.500  1.000  0.510  1.0
  Sr  Sr8  1  0.500  0.500  0.251  1.0
  Ti  Ti9  1  0.000  0.000  0.991  1.0
[/CIF]
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The material described by SrCaTiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Sr(1) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ca(1) is bonded to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and four equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with four equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ti(1)O6 octahedra, and faces with four equivalent Mn(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. Mn(1) is bonded to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are six inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Ti(1), and one Mn(1) atom to form distorted OSr4TiMn octahedra that share corners with four equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(6)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4TiMn octahedra, edges with four equivalent O(1)Sr4TiMn octahedra, faces with two equivalent O(5)Sr2Ca2Mn2 octahedra, and faces with two equivalent O(6)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the second O site, O(2) is bonded in a distorted linear 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 distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(5)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4TiMn octahedra, edges with two equivalent O(5)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4TiMn octahedra, and faces with four equivalent O(6)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the sixth O site, O(6) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form distorted OSr2Ca2Mn2 octahedra that share corners with two equivalent O(6)Sr2Ca2Mn2 octahedra, corners with four equivalent O(1)Sr4TiMn octahedra, edges with two equivalent O(6)Sr2Ca2Mn2 octahedra, faces with two equivalent O(1)Sr4TiMn octahedra, and faces with four equivalent O(5)Sr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 5-61°. is represented by the CIF card [CIF]
data_SrCaTiMnO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.868
_cell_length_b   3.885
_cell_length_c   7.742
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   116.345
_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  0.500  0.500  0.736  1.0
  Mn  Mn1  1  0.000  1.000  0.499  1.0
  O  O2  1  0.000  1.000  0.257  1.0
  O  O3  1  1.000  0.000  0.747  1.0
  O  O4  1  1.000  0.500  0.998  1.0
  O  O5  1  0.500  1.000  0.998  1.0
  O  O6  1  1.000  0.500  0.514  1.0
  O  O7  1  0.500  1.000  0.510  1.0
  Sr  Sr8  1  0.500  0.500  0.251  1.0
  Ti  Ti9  1  0.000  0.000  0.991  1.0
[/CIF]
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