The structure described by Sr2CaMoO6 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, faces with two equivalent Ca(2)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CaO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Ca(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ca(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ca(2), and one Mo(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ca(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ca(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ca(2), and one Mo(2) atom to form distorted face-sharing OSr4CaMo octahedra. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(2), one Ca(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Sr2CaMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.892
_cell_length_b   5.953
_cell_length_c   8.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.986
_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  0.000  0.519  0.254  1.0
  Sr  Sr1  1  0.500  0.990  0.249  1.0
  Sr  Sr2  1  0.000  0.519  0.746  1.0
  Sr  Sr3  1  0.500  0.990  0.751  1.0
  Ca  Ca4  1  0.500  0.473  0.000  1.0
  Ca  Ca5  1  0.000  0.997  0.500  1.0
  Mo  Mo6  1  0.000  0.971  0.000  1.0
  Mo  Mo7  1  0.500  0.490  0.500  1.0
  O  O8  1  0.500  0.482  0.732  1.0
  O  O9  1  0.265  0.264  0.500  1.0
  O  O10  1  0.000  0.959  0.232  1.0
  O  O11  1  0.000  0.959  0.768  1.0
  O  O12  1  0.735  0.264  0.500  1.0
  O  O13  1  0.222  0.723  0.000  1.0
  O  O14  1  0.730  0.726  0.500  1.0
  O  O15  1  0.778  0.723  0.000  1.0
  O  O16  1  0.755  0.181  0.000  1.0
  O  O17  1  0.270  0.726  0.500  1.0
  O  O18  1  0.500  0.482  0.268  1.0
  O  O19  1  0.245  0.181  0.000  1.0
[/CIF]
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The structure described by Sr2CaMoO6 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Ca(1)O6 octahedra, faces with two equivalent Ca(2)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Ca site, Ca(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CaO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second Mo site, Mo(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MoO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Ca(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ca(1), and one Mo(2) atom. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ca(2), and one Mo(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Sr(2), one Ca(2), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ca(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ca(2), and one Mo(2) atom to form distorted face-sharing OSr4CaMo octahedra. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to two equivalent Sr(2), one Ca(1), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Sr2CaMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.892
_cell_length_b   5.953
_cell_length_c   8.353
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.986
_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  0.000  0.519  0.254  1.0
  Sr  Sr1  1  0.500  0.990  0.249  1.0
  Sr  Sr2  1  0.000  0.519  0.746  1.0
  Sr  Sr3  1  0.500  0.990  0.751  1.0
  Ca  Ca4  1  0.500  0.473  0.000  1.0
  Ca  Ca5  1  0.000  0.997  0.500  1.0
  Mo  Mo6  1  0.000  0.971  0.000  1.0
  Mo  Mo7  1  0.500  0.490  0.500  1.0
  O  O8  1  0.500  0.482  0.732  1.0
  O  O9  1  0.265  0.264  0.500  1.0
  O  O10  1  0.000  0.959  0.232  1.0
  O  O11  1  0.000  0.959  0.768  1.0
  O  O12  1  0.735  0.264  0.500  1.0
  O  O13  1  0.222  0.723  0.000  1.0
  O  O14  1  0.730  0.726  0.500  1.0
  O  O15  1  0.778  0.723  0.000  1.0
  O  O16  1  0.755  0.181  0.000  1.0
  O  O17  1  0.270  0.726  0.500  1.0
  O  O18  1  0.500  0.482  0.268  1.0
  O  O19  1  0.245  0.181  0.000  1.0
[/CIF]
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