The material structure described by Sr2NiMoO6 crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OSr4NiMo octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Sr2NiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.612
_cell_length_b   5.612
_cell_length_c   5.656
_cell_angle_alpha   119.745
_cell_angle_beta   119.746
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.945
_cell_formula_units_Z   1
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
  Mo  Mo0  1  1.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  O  O2  1  0.758  0.758  0.516  1.0
  O  O3  1  0.242  0.242  0.484  1.0
  O  O4  1  0.282  0.201  1.000  1.0
  O  O5  1  0.201  0.718  0.000  1.0
  O  O6  1  0.799  0.282  1.000  1.0
  O  O7  1  0.718  0.799  0.000  1.0
  Sr  Sr8  1  0.750  0.250  0.500  1.0
  Sr  Sr9  1  0.250  0.750  0.500  1.0
[/CIF]
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The material structure described by Sr2NiMoO6 crystallizes in the tetragonal I4/m space group. Sr(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-19°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1), one Mo(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OSr4NiMo octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Sr(1), one Mo(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_Sr2NiMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.612
_cell_length_b   5.612
_cell_length_c   5.656
_cell_angle_alpha   119.745
_cell_angle_beta   119.746
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.945
_cell_formula_units_Z   1
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
  Mo  Mo0  1  1.000  0.000  0.000  1.0
  Ni  Ni1  1  0.500  0.500  0.000  1.0
  O  O2  1  0.758  0.758  0.516  1.0
  O  O3  1  0.242  0.242  0.484  1.0
  O  O4  1  0.282  0.201  1.000  1.0
  O  O5  1  0.201  0.718  0.000  1.0
  O  O6  1  0.799  0.282  1.000  1.0
  O  O7  1  0.718  0.799  0.000  1.0
  Sr  Sr8  1  0.750  0.250  0.500  1.0
  Sr  Sr9  1  0.250  0.750  0.500  1.0
[/CIF]
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