The crystal structure described by CaLuMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Lu(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Lu(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Lu(1) and two equivalent Mn(1) atoms to form distorted OLu2Mn2 trigonal pyramids that share corners with two equivalent O(4)Ca2Mn2 tetrahedra and corners with two equivalent O(3)Lu2Mn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(4)Ca2Mn2 tetrahedra and corners with two equivalent O(3)Lu2Mn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLuMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.294
_cell_length_b   5.539
_cell_length_c   7.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.757
_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  0.236  0.445  0.500  1.0
  Ca  Ca1  1  0.764  0.945  0.500  1.0
  Lu  Lu2  1  0.265  0.571  0.000  1.0
  Lu  Lu3  1  0.735  0.071  0.000  1.0
  Mn  Mn4  1  0.754  0.503  0.750  1.0
  Mn  Mn5  1  0.246  0.003  0.250  1.0
  Mn  Mn6  1  0.754  0.503  0.250  1.0
  Mn  Mn7  1  0.246  0.003  0.750  1.0
  O  O8  1  0.547  0.799  0.814  1.0
  O  O9  1  0.453  0.299  0.186  1.0
  O  O10  1  0.940  0.195  0.286  1.0
  O  O11  1  0.060  0.695  0.714  1.0
  O  O12  1  0.940  0.195  0.714  1.0
  O  O13  1  0.060  0.695  0.286  1.0
  O  O14  1  0.547  0.799  0.186  1.0
  O  O15  1  0.453  0.299  0.814  1.0
  O  O16  1  0.140  0.963  0.000  1.0
  O  O17  1  0.860  0.463  0.000  1.0
  O  O18  1  0.337  0.029  0.500  1.0
  O  O19  1  0.663  0.529  0.500  1.0
[/CIF]
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The crystal structure described by CaLuMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Lu(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 30-35°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Lu(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Lu(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Lu(1) and two equivalent Mn(1) atoms to form distorted OLu2Mn2 trigonal pyramids that share corners with two equivalent O(4)Ca2Mn2 tetrahedra and corners with two equivalent O(3)Lu2Mn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent O(4)Ca2Mn2 tetrahedra and corners with two equivalent O(3)Lu2Mn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaLuMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.294
_cell_length_b   5.539
_cell_length_c   7.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   221.757
_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  0.236  0.445  0.500  1.0
  Ca  Ca1  1  0.764  0.945  0.500  1.0
  Lu  Lu2  1  0.265  0.571  0.000  1.0
  Lu  Lu3  1  0.735  0.071  0.000  1.0
  Mn  Mn4  1  0.754  0.503  0.750  1.0
  Mn  Mn5  1  0.246  0.003  0.250  1.0
  Mn  Mn6  1  0.754  0.503  0.250  1.0
  Mn  Mn7  1  0.246  0.003  0.750  1.0
  O  O8  1  0.547  0.799  0.814  1.0
  O  O9  1  0.453  0.299  0.186  1.0
  O  O10  1  0.940  0.195  0.286  1.0
  O  O11  1  0.060  0.695  0.714  1.0
  O  O12  1  0.940  0.195  0.714  1.0
  O  O13  1  0.060  0.695  0.286  1.0
  O  O14  1  0.547  0.799  0.186  1.0
  O  O15  1  0.453  0.299  0.814  1.0
  O  O16  1  0.140  0.963  0.000  1.0
  O  O17  1  0.860  0.463  0.000  1.0
  O  O18  1  0.337  0.029  0.500  1.0
  O  O19  1  0.663  0.529  0.500  1.0
[/CIF]
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