The material described by Ca2YMnO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted YO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca2YMnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.110
_cell_length_b   9.110
_cell_length_c   9.110
_cell_angle_alpha   145.331
_cell_angle_beta   144.141
_cell_angle_gamma   50.735
_symmetry_Int_Tables_number   1
_cell_volume   250.668
_cell_formula_units_Z   2
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  0.874  0.892  0.965  1.0
  Ca  Ca1  1  0.573  0.591  0.965  1.0
  Ca  Ca2  1  0.126  0.091  0.018  1.0
  Ca  Ca3  1  0.427  0.392  0.018  1.0
  Y  Y4  1  0.210  0.712  0.422  1.0
  Y  Y5  1  0.790  0.212  0.501  1.0
  Mn  Mn6  1  0.000  0.513  0.513  1.0
  Mn  Mn7  1  0.500  0.013  0.513  1.0
  O  O8  1  0.172  0.303  0.975  1.0
  O  O9  1  0.828  0.803  0.131  1.0
  O  O10  1  0.795  0.423  0.479  1.0
  O  O11  1  0.205  0.684  0.628  1.0
  O  O12  1  0.444  0.923  0.628  1.0
  O  O13  1  0.556  0.184  0.479  1.0
  O  O14  1  0.768  0.774  0.511  1.0
  O  O15  1  0.232  0.743  0.006  1.0
  O  O16  1  0.237  0.243  0.511  1.0
  O  O17  1  0.763  0.274  0.006  1.0
[/CIF]
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The material described by Ca2YMnO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted YO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Y(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Y(1), and one Mn(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Ca2YMnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.110
_cell_length_b   9.110
_cell_length_c   9.110
_cell_angle_alpha   145.331
_cell_angle_beta   144.141
_cell_angle_gamma   50.735
_symmetry_Int_Tables_number   1
_cell_volume   250.668
_cell_formula_units_Z   2
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  0.874  0.892  0.965  1.0
  Ca  Ca1  1  0.573  0.591  0.965  1.0
  Ca  Ca2  1  0.126  0.091  0.018  1.0
  Ca  Ca3  1  0.427  0.392  0.018  1.0
  Y  Y4  1  0.210  0.712  0.422  1.0
  Y  Y5  1  0.790  0.212  0.501  1.0
  Mn  Mn6  1  0.000  0.513  0.513  1.0
  Mn  Mn7  1  0.500  0.013  0.513  1.0
  O  O8  1  0.172  0.303  0.975  1.0
  O  O9  1  0.828  0.803  0.131  1.0
  O  O10  1  0.795  0.423  0.479  1.0
  O  O11  1  0.205  0.684  0.628  1.0
  O  O12  1  0.444  0.923  0.628  1.0
  O  O13  1  0.556  0.184  0.479  1.0
  O  O14  1  0.768  0.774  0.511  1.0
  O  O15  1  0.232  0.743  0.006  1.0
  O  O16  1  0.237  0.243  0.511  1.0
  O  O17  1  0.763  0.274  0.006  1.0
[/CIF]
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