The crystal structure described by Ca2OsNiO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Os(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Os(1), and one Ni(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Os(1), and one Ni(1) atom to form distorted corner-sharing OCa2NiOs tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NiOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.615
_cell_length_c   7.709
_cell_angle_alpha   90.032
_cell_angle_beta   90.295
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   234.084
_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  0.985  0.059  0.251  1.0
  Ca  Ca1  1  0.515  0.559  0.249  1.0
  Ca  Ca2  1  0.015  0.941  0.749  1.0
  Ca  Ca3  1  0.485  0.441  0.751  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Os  Os6  1  0.500  1.000  0.500  1.0
  Os  Os7  1  1.000  0.500  1.000  1.0
  O  O8  1  0.686  0.289  0.449  1.0
  O  O9  1  0.814  0.789  0.051  1.0
  O  O10  1  0.314  0.711  0.551  1.0
  O  O11  1  0.186  0.211  0.949  1.0
  O  O12  1  0.208  0.192  0.548  1.0
  O  O13  1  0.291  0.692  0.952  1.0
  O  O14  1  0.792  0.808  0.452  1.0
  O  O15  1  0.709  0.308  0.048  1.0
  O  O16  1  0.096  0.470  0.241  1.0
  O  O17  1  0.404  0.969  0.258  1.0
  O  O18  1  0.596  0.031  0.742  1.0
  O  O19  1  0.904  0.530  0.759  1.0
[/CIF]
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The crystal structure described by Ca2OsNiO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Os(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Os(1), and one Ni(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Os(1), and one Ni(1) atom to form distorted corner-sharing OCa2NiOs tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2NiOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.408
_cell_length_b   5.615
_cell_length_c   7.709
_cell_angle_alpha   90.032
_cell_angle_beta   90.295
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   234.084
_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  0.985  0.059  0.251  1.0
  Ca  Ca1  1  0.515  0.559  0.249  1.0
  Ca  Ca2  1  0.015  0.941  0.749  1.0
  Ca  Ca3  1  0.485  0.441  0.751  1.0
  Ni  Ni4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Os  Os6  1  0.500  1.000  0.500  1.0
  Os  Os7  1  1.000  0.500  1.000  1.0
  O  O8  1  0.686  0.289  0.449  1.0
  O  O9  1  0.814  0.789  0.051  1.0
  O  O10  1  0.314  0.711  0.551  1.0
  O  O11  1  0.186  0.211  0.949  1.0
  O  O12  1  0.208  0.192  0.548  1.0
  O  O13  1  0.291  0.692  0.952  1.0
  O  O14  1  0.792  0.808  0.452  1.0
  O  O15  1  0.709  0.308  0.048  1.0
  O  O16  1  0.096  0.470  0.241  1.0
  O  O17  1  0.404  0.969  0.258  1.0
  O  O18  1  0.596  0.031  0.742  1.0
  O  O19  1  0.904  0.530  0.759  1.0
[/CIF]
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