The material structure described by SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_SrCa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.638
_cell_length_b   7.638
_cell_length_c   3.821
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.875
_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
  Sr  Sr0  1  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.752  0.248  0.000  1.0
  Mn  Mn5  1  0.248  0.248  0.000  1.0
  Mn  Mn6  1  0.752  0.752  0.000  1.0
  Mn  Mn7  1  0.248  0.752  0.000  1.0
  O  O8  1  0.755  0.245  0.500  1.0
  O  O9  1  0.245  0.245  0.500  1.0
  O  O10  1  0.755  0.755  0.500  1.0
  O  O11  1  0.245  0.755  0.500  1.0
  O  O12  1  0.759  0.500  0.000  1.0
  O  O13  1  0.241  0.500  0.000  1.0
  O  O14  1  0.751  0.000  0.000  1.0
  O  O15  1  0.249  0.000  0.000  1.0
  O  O16  1  0.000  0.249  0.000  1.0
  O  O17  1  0.500  0.241  0.000  1.0
  O  O18  1  0.000  0.751  0.000  1.0
  O  O19  1  0.500  0.759  0.000  1.0
[/CIF]
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The material structure described by SrCa3Mn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with four equivalent Ca(2)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with four equivalent Ca(2)O12 cuboctahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. In the second Ca site, Ca(2) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form CaO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, corners with eight equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Sr(1)O12 cuboctahedra, faces with two equivalent Ca(2)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one Sr(1), one Ca(2), two equivalent Ca(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Ca(1), and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_SrCa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.638
_cell_length_b   7.638
_cell_length_c   3.821
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.875
_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
  Sr  Sr0  1  0.500  0.500  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.500  1.0
  Ca  Ca2  1  0.000  0.000  0.500  1.0
  Ca  Ca3  1  0.500  0.000  0.500  1.0
  Mn  Mn4  1  0.752  0.248  0.000  1.0
  Mn  Mn5  1  0.248  0.248  0.000  1.0
  Mn  Mn6  1  0.752  0.752  0.000  1.0
  Mn  Mn7  1  0.248  0.752  0.000  1.0
  O  O8  1  0.755  0.245  0.500  1.0
  O  O9  1  0.245  0.245  0.500  1.0
  O  O10  1  0.755  0.755  0.500  1.0
  O  O11  1  0.245  0.755  0.500  1.0
  O  O12  1  0.759  0.500  0.000  1.0
  O  O13  1  0.241  0.500  0.000  1.0
  O  O14  1  0.751  0.000  0.000  1.0
  O  O15  1  0.249  0.000  0.000  1.0
  O  O16  1  0.000  0.249  0.000  1.0
  O  O17  1  0.500  0.241  0.000  1.0
  O  O18  1  0.000  0.751  0.000  1.0
  O  O19  1  0.500  0.759  0.000  1.0
[/CIF]
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