The material structure described by La1.0Ca2.0Mn2O7 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(2) atoms. La(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Ca(1) and one Mn(1) atom to form distorted OCa5Mn octahedra that share corners with four equivalent O(2)Ca5Mn octahedra, corners with twelve equivalent O(3)Ca2La2Mn2 octahedra, edges with eight equivalent O(2)Ca5Mn octahedra, and faces with four equivalent O(3)Ca2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 12-54°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted OCa2La2Mn2 octahedra that share corners with six equivalent O(2)Ca5Mn octahedra, corners with eight equivalent O(3)Ca2La2Mn2 octahedra, edges with three equivalent O(3)Ca2La2Mn2 octahedra, faces with two equivalent O(2)Ca5Mn octahedra, and faces with four equivalent O(3)Ca2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ca2LaMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.888
_cell_length_b   3.888
_cell_length_c   10.088
_cell_angle_alpha   101.113
_cell_angle_beta   101.112
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   146.718
_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  0.315  0.315  0.630  1.0
  Ca  Ca1  1  0.685  0.685  0.370  1.0
  La  La2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.898  0.898  0.796  1.0
  Mn  Mn4  1  0.102  0.102  0.204  1.0
  O  O5  1  0.000  0.000  1.000  1.0
  O  O6  1  0.200  0.200  0.399  1.0
  O  O7  1  0.800  0.800  0.601  1.0
  O  O8  1  0.096  0.596  0.192  1.0
  O  O9  1  0.904  0.404  0.808  1.0
  O  O10  1  0.596  0.096  0.192  1.0
  O  O11  1  0.404  0.904  0.808  1.0
[/CIF]
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The material structure described by La1.0Ca2.0Mn2O7 crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(2) atoms. La(1) is bonded to four equivalent O(1) and eight equivalent O(3) atoms to form LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Ca(1) and one Mn(1) atom to form distorted OCa5Mn octahedra that share corners with four equivalent O(2)Ca5Mn octahedra, corners with twelve equivalent O(3)Ca2La2Mn2 octahedra, edges with eight equivalent O(2)Ca5Mn octahedra, and faces with four equivalent O(3)Ca2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 12-54°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent La(1), and two equivalent Mn(1) atoms to form distorted OCa2La2Mn2 octahedra that share corners with six equivalent O(2)Ca5Mn octahedra, corners with eight equivalent O(3)Ca2La2Mn2 octahedra, edges with three equivalent O(3)Ca2La2Mn2 octahedra, faces with two equivalent O(2)Ca5Mn octahedra, and faces with four equivalent O(3)Ca2La2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF card [CIF]
data_Ca2LaMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.888
_cell_length_b   3.888
_cell_length_c   10.088
_cell_angle_alpha   101.113
_cell_angle_beta   101.112
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   146.718
_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  0.315  0.315  0.630  1.0
  Ca  Ca1  1  0.685  0.685  0.370  1.0
  La  La2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.898  0.898  0.796  1.0
  Mn  Mn4  1  0.102  0.102  0.204  1.0
  O  O5  1  0.000  0.000  1.000  1.0
  O  O6  1  0.200  0.200  0.399  1.0
  O  O7  1  0.800  0.800  0.601  1.0
  O  O8  1  0.096  0.596  0.192  1.0
  O  O9  1  0.904  0.404  0.808  1.0
  O  O10  1  0.596  0.096  0.192  1.0
  O  O11  1  0.404  0.904  0.808  1.0
[/CIF]
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