The material structure described by CaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Os(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Os(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Os(1) atoms to form distorted corner-sharing OCa2Os2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaOsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.639
_cell_length_c   7.760
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.814
_cell_formula_units_Z   4
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  0.016  0.439  0.250  1.0
  Ca  Ca1  1  0.984  0.561  0.750  1.0
  Ca  Ca2  1  0.516  0.061  0.750  1.0
  Ca  Ca3  1  0.484  0.939  0.250  1.0
  Os  Os4  1  0.000  0.000  0.000  1.0
  Os  Os5  1  0.500  0.500  0.000  1.0
  Os  Os6  1  0.000  0.000  0.500  1.0
  Os  Os7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.306  0.199  0.051  1.0
  O  O9  1  0.694  0.801  0.949  1.0
  O  O10  1  0.806  0.301  0.949  1.0
  O  O11  1  0.694  0.801  0.551  1.0
  O  O12  1  0.194  0.699  0.051  1.0
  O  O13  1  0.306  0.199  0.449  1.0
  O  O14  1  0.194  0.699  0.449  1.0
  O  O15  1  0.806  0.301  0.551  1.0
  O  O16  1  0.603  0.532  0.250  1.0
  O  O17  1  0.397  0.468  0.750  1.0
  O  O18  1  0.103  0.968  0.750  1.0
  O  O19  1  0.897  0.032  0.250  1.0
[/CIF]
.
The material structure described by CaOsO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Os(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Os(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Os(1) atoms to form distorted corner-sharing OCa2Os2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaOsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.389
_cell_length_b   5.639
_cell_length_c   7.760
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.814
_cell_formula_units_Z   4
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  0.016  0.439  0.250  1.0
  Ca  Ca1  1  0.984  0.561  0.750  1.0
  Ca  Ca2  1  0.516  0.061  0.750  1.0
  Ca  Ca3  1  0.484  0.939  0.250  1.0
  Os  Os4  1  0.000  0.000  0.000  1.0
  Os  Os5  1  0.500  0.500  0.000  1.0
  Os  Os6  1  0.000  0.000  0.500  1.0
  Os  Os7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.306  0.199  0.051  1.0
  O  O9  1  0.694  0.801  0.949  1.0
  O  O10  1  0.806  0.301  0.949  1.0
  O  O11  1  0.694  0.801  0.551  1.0
  O  O12  1  0.194  0.699  0.051  1.0
  O  O13  1  0.306  0.199  0.449  1.0
  O  O14  1  0.194  0.699  0.449  1.0
  O  O15  1  0.806  0.301  0.551  1.0
  O  O16  1  0.603  0.532  0.250  1.0
  O  O17  1  0.397  0.468  0.750  1.0
  O  O18  1  0.103  0.968  0.750  1.0
  O  O19  1  0.897  0.032  0.250  1.0
[/CIF]
.