The crystal structure described by Ca2SmYMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Sm(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Sm(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OCaSmMn2 tetrahedra. In the third O site, O(3) is bonded to one Ca(2), one Y(1), and two equivalent Mn(1) atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Y(1), and two equivalent Mn(2) atoms to form distorted OCaYMn2 tetrahedra that share corners with two equivalent O(2)CaSmMn2 tetrahedra and corners with two equivalent O(3)CaYMn2 tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Y(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one Sm(1), one Y(1), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Sm(1), one Y(1), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Sm(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Ca2SmYMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.616
_cell_length_b   5.407
_cell_length_c   5.542
_cell_angle_alpha   89.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.220
_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  0.011  0.046  1.0
  Ca  Ca1  1  0.000  0.511  0.453  1.0
  Sm  Sm2  1  0.500  0.485  0.553  1.0
  Y  Y3  1  0.000  0.983  0.943  1.0
  Mn  Mn4  1  0.249  1.000  0.497  1.0
  Mn  Mn5  1  0.751  0.499  0.003  1.0
  Mn  Mn6  1  0.751  1.000  0.497  1.0
  Mn  Mn7  1  0.249  0.499  0.003  1.0
  O  O8  1  0.500  0.909  0.476  1.0
  O  O9  1  0.500  0.585  0.975  1.0
  O  O10  1  0.000  0.087  0.534  1.0
  O  O11  1  0.000  0.398  0.024  1.0
  O  O12  1  0.199  0.796  0.204  1.0
  O  O13  1  0.799  0.714  0.715  1.0
  O  O14  1  0.704  0.213  0.787  1.0
  O  O15  1  0.296  0.294  0.293  1.0
  O  O16  1  0.296  0.213  0.787  1.0
  O  O17  1  0.704  0.294  0.293  1.0
  O  O18  1  0.801  0.796  0.204  1.0
  O  O19  1  0.201  0.714  0.715  1.0
[/CIF]
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The crystal structure described by Ca2SmYMn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. In the second Mn site, Mn(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 26-33°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Sm(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Ca(1), one Sm(1), and two equivalent Mn(2) atoms to form distorted corner-sharing OCaSmMn2 tetrahedra. In the third O site, O(3) is bonded to one Ca(2), one Y(1), and two equivalent Mn(1) atoms to form distorted corner-sharing OCaYMn2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(2), one Y(1), and two equivalent Mn(2) atoms to form distorted OCaYMn2 tetrahedra that share corners with two equivalent O(2)CaSmMn2 tetrahedra and corners with two equivalent O(3)CaYMn2 tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Y(1), one Mn(1), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one Sm(1), one Y(1), one Mn(1), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Sm(1), one Y(1), one Mn(1), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Sm(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Ca2SmYMn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.616
_cell_length_b   5.407
_cell_length_c   5.542
_cell_angle_alpha   89.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.220
_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  0.011  0.046  1.0
  Ca  Ca1  1  0.000  0.511  0.453  1.0
  Sm  Sm2  1  0.500  0.485  0.553  1.0
  Y  Y3  1  0.000  0.983  0.943  1.0
  Mn  Mn4  1  0.249  1.000  0.497  1.0
  Mn  Mn5  1  0.751  0.499  0.003  1.0
  Mn  Mn6  1  0.751  1.000  0.497  1.0
  Mn  Mn7  1  0.249  0.499  0.003  1.0
  O  O8  1  0.500  0.909  0.476  1.0
  O  O9  1  0.500  0.585  0.975  1.0
  O  O10  1  0.000  0.087  0.534  1.0
  O  O11  1  0.000  0.398  0.024  1.0
  O  O12  1  0.199  0.796  0.204  1.0
  O  O13  1  0.799  0.714  0.715  1.0
  O  O14  1  0.704  0.213  0.787  1.0
  O  O15  1  0.296  0.294  0.293  1.0
  O  O16  1  0.296  0.213  0.787  1.0
  O  O17  1  0.704  0.294  0.293  1.0
  O  O18  1  0.801  0.796  0.204  1.0
  O  O19  1  0.201  0.714  0.715  1.0
[/CIF]
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