The compound described by SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)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 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)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 2-10°. 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(2) atoms. In the second O site, O(2) is bonded in a distorted linear 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 distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. is represented by the CIF card [CIF]
data_SrCaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   5.407
_cell_length_c   5.441
_cell_angle_alpha   90.005
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.658
_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  0.976  1.0
  Mn  Mn1  1  1.000  0.000  0.994  1.0
  Mn  Mn2  1  1.000  0.500  0.488  1.0
  O  O3  1  0.500  0.500  0.519  1.0
  O  O4  1  0.500  0.000  0.003  1.0
  O  O5  1  0.000  0.252  0.252  1.0
  O  O6  1  0.000  0.745  0.759  1.0
  O  O7  1  0.000  0.256  0.760  1.0
  O  O8  1  0.000  0.747  0.251  1.0
  Sr  Sr9  1  0.500  1.000  0.497  1.0
[/CIF]
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The compound described by SrCaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Sr(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Sr(1)O12 cuboctahedra, faces with four equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), four equivalent O(3), and four equivalent O(4) 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 Ca(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)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 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)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 2-10°. 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(2) atoms. In the second O site, O(2) is bonded in a distorted linear 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 distorted linear geometry to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Ca(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 54-62°. is represented by the CIF card [CIF]
data_SrCaMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.830
_cell_length_b   5.407
_cell_length_c   5.441
_cell_angle_alpha   90.005
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   112.658
_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  0.976  1.0
  Mn  Mn1  1  1.000  0.000  0.994  1.0
  Mn  Mn2  1  1.000  0.500  0.488  1.0
  O  O3  1  0.500  0.500  0.519  1.0
  O  O4  1  0.500  0.000  0.003  1.0
  O  O5  1  0.000  0.252  0.252  1.0
  O  O6  1  0.000  0.745  0.759  1.0
  O  O7  1  0.000  0.256  0.760  1.0
  O  O8  1  0.000  0.747  0.251  1.0
  Sr  Sr9  1  0.500  1.000  0.497  1.0
[/CIF]
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