The material described by Ca2OsInO6 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 In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. 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 In(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 In(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Os(1), and one In(1) atom to form distorted corner-sharing OCa2InOs tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2InOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   5.758
_cell_length_c   9.649
_cell_angle_alpha   90.000
_cell_angle_beta   124.494
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.813
_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  0.232  0.442  0.749  1.0
  Ca  Ca1  1  0.232  0.058  0.249  1.0
  Ca  Ca2  1  0.768  0.558  0.251  1.0
  Ca  Ca3  1  0.768  0.942  0.751  1.0
  In  In4  1  0.500  0.500  0.500  1.0
  In  In5  1  0.500  0.000  0.000  1.0
  Os  Os6  1  0.000  0.500  0.000  1.0
  Os  Os7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.767  0.190  0.557  1.0
  O  O9  1  0.767  0.310  0.057  1.0
  O  O10  1  0.233  0.810  0.443  1.0
  O  O11  1  0.233  0.690  0.943  1.0
  O  O12  1  0.877  0.712  0.559  1.0
  O  O13  1  0.877  0.788  0.059  1.0
  O  O14  1  0.123  0.288  0.441  1.0
  O  O15  1  0.123  0.212  0.941  1.0
  O  O16  1  0.347  0.040  0.737  1.0
  O  O17  1  0.347  0.460  0.237  1.0
  O  O18  1  0.653  0.960  0.263  1.0
  O  O19  1  0.653  0.540  0.763  1.0
[/CIF]
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The material described by Ca2OsInO6 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 In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-37°. 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 In(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 In(1) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), one Os(1), and one In(1) atom to form distorted corner-sharing OCa2InOs tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2InOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.543
_cell_length_b   5.758
_cell_length_c   9.649
_cell_angle_alpha   90.000
_cell_angle_beta   124.494
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   253.813
_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  0.232  0.442  0.749  1.0
  Ca  Ca1  1  0.232  0.058  0.249  1.0
  Ca  Ca2  1  0.768  0.558  0.251  1.0
  Ca  Ca3  1  0.768  0.942  0.751  1.0
  In  In4  1  0.500  0.500  0.500  1.0
  In  In5  1  0.500  0.000  0.000  1.0
  Os  Os6  1  0.000  0.500  0.000  1.0
  Os  Os7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.767  0.190  0.557  1.0
  O  O9  1  0.767  0.310  0.057  1.0
  O  O10  1  0.233  0.810  0.443  1.0
  O  O11  1  0.233  0.690  0.943  1.0
  O  O12  1  0.877  0.712  0.559  1.0
  O  O13  1  0.877  0.788  0.059  1.0
  O  O14  1  0.123  0.288  0.441  1.0
  O  O15  1  0.123  0.212  0.941  1.0
  O  O16  1  0.347  0.040  0.737  1.0
  O  O17  1  0.347  0.460  0.237  1.0
  O  O18  1  0.653  0.960  0.263  1.0
  O  O19  1  0.653  0.540  0.763  1.0
[/CIF]
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