The compound described by Ca2YMoO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form OCa2Y2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra and corners with eight equivalent O(2)Ca2YMo trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Y(1), and one Mo(1) atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent O(1)Ca2Y2 tetrahedra and corners with four equivalent O(2)Ca2YMo trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.734
_cell_length_b   8.734
_cell_length_c   8.734
_cell_angle_alpha   141.093
_cell_angle_beta   140.079
_cell_angle_gamma   56.969
_symmetry_Int_Tables_number   1
_cell_volume   266.289
_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  0.915  0.917  0.044  1.0
  Ca  Ca1  1  0.628  0.630  0.044  1.0
  Ca  Ca2  1  0.085  0.130  0.002  1.0
  Ca  Ca3  1  0.372  0.417  0.002  1.0
  Y  Y4  1  0.298  0.804  0.602  1.0
  Y  Y5  1  0.702  0.304  0.506  1.0
  Mo  Mo6  1  0.000  0.484  0.484  1.0
  Mo  Mo7  1  0.500  0.984  0.484  1.0
  O  O8  1  0.354  0.182  0.036  1.0
  O  O9  1  0.646  0.682  0.827  1.0
  O  O10  1  0.977  0.299  0.546  1.0
  O  O11  1  0.023  0.569  0.322  1.0
  O  O12  1  0.253  0.799  0.322  1.0
  O  O13  1  0.747  0.069  0.546  1.0
  O  O14  1  0.301  0.282  0.507  1.0
  O  O15  1  0.699  0.206  0.981  1.0
  O  O16  1  0.726  0.707  0.507  1.0
  O  O17  1  0.274  0.782  0.981  1.0
[/CIF]
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The compound described by Ca2YMoO5 crystallizes in the orthorhombic Ima2 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form YO4 tetrahedra that share corners with two equivalent Mo(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MoO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra and corners with two equivalent Y(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Y(1) atoms to form OCa2Y2 tetrahedra that share corners with two equivalent O(1)Ca2Y2 tetrahedra and corners with eight equivalent O(2)Ca2YMo trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Y(1), and one Mo(1) atom to form distorted OCa2YMo trigonal pyramids that share corners with four equivalent O(1)Ca2Y2 tetrahedra and corners with four equivalent O(2)Ca2YMo trigonal pyramids. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2YMoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.734
_cell_length_b   8.734
_cell_length_c   8.734
_cell_angle_alpha   141.093
_cell_angle_beta   140.079
_cell_angle_gamma   56.969
_symmetry_Int_Tables_number   1
_cell_volume   266.289
_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  0.915  0.917  0.044  1.0
  Ca  Ca1  1  0.628  0.630  0.044  1.0
  Ca  Ca2  1  0.085  0.130  0.002  1.0
  Ca  Ca3  1  0.372  0.417  0.002  1.0
  Y  Y4  1  0.298  0.804  0.602  1.0
  Y  Y5  1  0.702  0.304  0.506  1.0
  Mo  Mo6  1  0.000  0.484  0.484  1.0
  Mo  Mo7  1  0.500  0.984  0.484  1.0
  O  O8  1  0.354  0.182  0.036  1.0
  O  O9  1  0.646  0.682  0.827  1.0
  O  O10  1  0.977  0.299  0.546  1.0
  O  O11  1  0.023  0.569  0.322  1.0
  O  O12  1  0.253  0.799  0.322  1.0
  O  O13  1  0.747  0.069  0.546  1.0
  O  O14  1  0.301  0.282  0.507  1.0
  O  O15  1  0.699  0.206  0.981  1.0
  O  O16  1  0.726  0.707  0.507  1.0
  O  O17  1  0.274  0.782  0.981  1.0
[/CIF]
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