The material structure described by Ca2CrOsO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Cr(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Os(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Cr(1), and one Os(1) atom to form distorted corner-sharing OCa2CrOs trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Cr(1), and one Os(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CrOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   5.412
_cell_length_c   13.358
_cell_angle_alpha   90.000
_cell_angle_beta   47.144
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.519
_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  0.464  0.554  0.257  1.0
  Ca  Ca1  1  0.964  0.946  0.757  1.0
  Ca  Ca2  1  0.536  0.446  0.743  1.0
  Ca  Ca3  1  0.036  0.054  0.243  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Os  Os6  1  0.500  0.500  0.500  1.0
  Os  Os7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.084  0.712  0.578  1.0
  O  O9  1  0.584  0.788  0.078  1.0
  O  O10  1  0.916  0.288  0.422  1.0
  O  O11  1  0.416  0.212  0.922  1.0
  O  O12  1  0.317  0.727  0.935  1.0
  O  O13  1  0.817  0.773  0.435  1.0
  O  O14  1  0.683  0.273  0.065  1.0
  O  O15  1  0.183  0.227  0.565  1.0
  O  O16  1  0.041  0.455  0.174  1.0
  O  O17  1  0.541  0.045  0.674  1.0
  O  O18  1  0.959  0.545  0.826  1.0
  O  O19  1  0.459  0.955  0.326  1.0
[/CIF]
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The material structure described by Ca2CrOsO6 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Cr(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Os(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Cr(1), and one Os(1) atom to form distorted corner-sharing OCa2CrOs trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1), one Cr(1), and one Os(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2CrOsO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   5.412
_cell_length_c   13.358
_cell_angle_alpha   90.000
_cell_angle_beta   47.144
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.519
_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  0.464  0.554  0.257  1.0
  Ca  Ca1  1  0.964  0.946  0.757  1.0
  Ca  Ca2  1  0.536  0.446  0.743  1.0
  Ca  Ca3  1  0.036  0.054  0.243  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.500  1.0
  Os  Os6  1  0.500  0.500  0.500  1.0
  Os  Os7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.084  0.712  0.578  1.0
  O  O9  1  0.584  0.788  0.078  1.0
  O  O10  1  0.916  0.288  0.422  1.0
  O  O11  1  0.416  0.212  0.922  1.0
  O  O12  1  0.317  0.727  0.935  1.0
  O  O13  1  0.817  0.773  0.435  1.0
  O  O14  1  0.683  0.273  0.065  1.0
  O  O15  1  0.183  0.227  0.565  1.0
  O  O16  1  0.041  0.455  0.174  1.0
  O  O17  1  0.541  0.045  0.674  1.0
  O  O18  1  0.959  0.545  0.826  1.0
  O  O19  1  0.459  0.955  0.326  1.0
[/CIF]
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