The structure described by Sr2CaMoO6 crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Sr(1), one Ca(1), and one Mo(1) atom to form distorted OSr3CaMo square pyramids that share corners with four equivalent O(3)Sr4CaMo octahedra, corners with four equivalent O(1)Sr3CaMo square pyramids, edges with two equivalent O(1)Sr3CaMo square pyramids, and faces with four equivalent O(3)Sr4CaMo octahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Ca(1), and one Mo(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ca(1), and one Mo(1) atom to form distorted OSr4CaMo octahedra that share corners with four equivalent O(3)Sr4CaMo octahedra, corners with four equivalent O(1)Sr3CaMo square pyramids, edges with two equivalent O(3)Sr4CaMo octahedra, faces with two equivalent O(3)Sr4CaMo octahedra, and faces with four equivalent O(1)Sr3CaMo square pyramids. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF file [CIF]
data_Sr2CaMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.811
_cell_length_b   6.133
_cell_length_c   8.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.077
_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
  Sr  Sr0  1  0.500  0.803  0.768  1.0
  Sr  Sr1  1  0.000  0.197  0.268  1.0
  Sr  Sr2  1  0.500  0.803  0.232  1.0
  Sr  Sr3  1  0.000  0.197  0.732  1.0
  Ca  Ca4  1  0.000  0.722  0.500  1.0
  Ca  Ca5  1  0.500  0.278  0.000  1.0
  Mo  Mo6  1  0.500  0.235  0.500  1.0
  Mo  Mo7  1  0.000  0.765  0.000  1.0
  O  O8  1  0.500  0.218  0.732  1.0
  O  O9  1  0.500  0.218  0.268  1.0
  O  O10  1  0.000  0.782  0.768  1.0
  O  O11  1  0.000  0.782  0.232  1.0
  O  O12  1  0.747  0.438  0.500  1.0
  O  O13  1  0.253  0.438  0.500  1.0
  O  O14  1  0.732  0.994  0.500  1.0
  O  O15  1  0.268  0.994  0.500  1.0
  O  O16  1  0.247  0.562  0.000  1.0
  O  O17  1  0.753  0.562  0.000  1.0
  O  O18  1  0.768  0.006  0.000  1.0
  O  O19  1  0.232  0.006  0.000  1.0
[/CIF]
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The structure described by Sr2CaMoO6 crystallizes in the orthorhombic Pmmn space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Sr(1), one Ca(1), and one Mo(1) atom to form distorted OSr3CaMo square pyramids that share corners with four equivalent O(3)Sr4CaMo octahedra, corners with four equivalent O(1)Sr3CaMo square pyramids, edges with two equivalent O(1)Sr3CaMo square pyramids, and faces with four equivalent O(3)Sr4CaMo octahedra. The corner-sharing octahedral tilt angles range from 54-61°. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr(1), one Ca(1), and one Mo(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ca(1), and one Mo(1) atom to form distorted OSr4CaMo octahedra that share corners with four equivalent O(3)Sr4CaMo octahedra, corners with four equivalent O(1)Sr3CaMo square pyramids, edges with two equivalent O(3)Sr4CaMo octahedra, faces with two equivalent O(3)Sr4CaMo octahedra, and faces with four equivalent O(1)Sr3CaMo square pyramids. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF file [CIF]
data_Sr2CaMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.811
_cell_length_b   6.133
_cell_length_c   8.336
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.077
_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
  Sr  Sr0  1  0.500  0.803  0.768  1.0
  Sr  Sr1  1  0.000  0.197  0.268  1.0
  Sr  Sr2  1  0.500  0.803  0.232  1.0
  Sr  Sr3  1  0.000  0.197  0.732  1.0
  Ca  Ca4  1  0.000  0.722  0.500  1.0
  Ca  Ca5  1  0.500  0.278  0.000  1.0
  Mo  Mo6  1  0.500  0.235  0.500  1.0
  Mo  Mo7  1  0.000  0.765  0.000  1.0
  O  O8  1  0.500  0.218  0.732  1.0
  O  O9  1  0.500  0.218  0.268  1.0
  O  O10  1  0.000  0.782  0.768  1.0
  O  O11  1  0.000  0.782  0.232  1.0
  O  O12  1  0.747  0.438  0.500  1.0
  O  O13  1  0.253  0.438  0.500  1.0
  O  O14  1  0.732  0.994  0.500  1.0
  O  O15  1  0.268  0.994  0.500  1.0
  O  O16  1  0.247  0.562  0.000  1.0
  O  O17  1  0.753  0.562  0.000  1.0
  O  O18  1  0.768  0.006  0.000  1.0
  O  O19  1  0.232  0.006  0.000  1.0
[/CIF]
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