The compound described by Ca2RuO4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 28°. 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 Ru(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.385
_cell_length_b   5.423
_cell_length_c   12.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   353.142
_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  0.511  0.044  0.151  1.0
  Ca  Ca1  1  0.011  0.456  0.849  1.0
  Ca  Ca2  1  0.489  0.544  0.349  1.0
  Ca  Ca3  1  0.989  0.956  0.651  1.0
  Ca  Ca4  1  0.489  0.956  0.849  1.0
  Ca  Ca5  1  0.989  0.544  0.151  1.0
  Ca  Ca6  1  0.511  0.456  0.651  1.0
  Ca  Ca7  1  0.011  0.044  0.349  1.0
  Ru  Ru8  1  0.500  0.000  0.500  1.0
  Ru  Ru9  1  0.000  0.500  0.500  1.0
  Ru  Ru10  1  0.500  0.500  0.000  1.0
  Ru  Ru11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.698  0.300  0.478  1.0
  O  O13  1  0.198  0.200  0.522  1.0
  O  O14  1  0.302  0.800  0.022  1.0
  O  O15  1  0.802  0.700  0.978  1.0
  O  O16  1  0.302  0.700  0.522  1.0
  O  O17  1  0.802  0.800  0.478  1.0
  O  O18  1  0.698  0.200  0.978  1.0
  O  O19  1  0.198  0.300  0.022  1.0
  O  O20  1  0.442  0.984  0.334  1.0
  O  O21  1  0.942  0.516  0.666  1.0
  O  O22  1  0.558  0.484  0.166  1.0
  O  O23  1  0.058  0.016  0.834  1.0
  O  O24  1  0.558  0.016  0.666  1.0
  O  O25  1  0.058  0.484  0.334  1.0
  O  O26  1  0.442  0.516  0.834  1.0
  O  O27  1  0.942  0.984  0.166  1.0
[/CIF]
.
The compound described by Ca2RuO4 crystallizes in the orthorhombic Pbca space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 28°. 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 Ru(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.385
_cell_length_b   5.423
_cell_length_c   12.093
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   353.142
_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  0.511  0.044  0.151  1.0
  Ca  Ca1  1  0.011  0.456  0.849  1.0
  Ca  Ca2  1  0.489  0.544  0.349  1.0
  Ca  Ca3  1  0.989  0.956  0.651  1.0
  Ca  Ca4  1  0.489  0.956  0.849  1.0
  Ca  Ca5  1  0.989  0.544  0.151  1.0
  Ca  Ca6  1  0.511  0.456  0.651  1.0
  Ca  Ca7  1  0.011  0.044  0.349  1.0
  Ru  Ru8  1  0.500  0.000  0.500  1.0
  Ru  Ru9  1  0.000  0.500  0.500  1.0
  Ru  Ru10  1  0.500  0.500  0.000  1.0
  Ru  Ru11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.698  0.300  0.478  1.0
  O  O13  1  0.198  0.200  0.522  1.0
  O  O14  1  0.302  0.800  0.022  1.0
  O  O15  1  0.802  0.700  0.978  1.0
  O  O16  1  0.302  0.700  0.522  1.0
  O  O17  1  0.802  0.800  0.478  1.0
  O  O18  1  0.698  0.200  0.978  1.0
  O  O19  1  0.198  0.300  0.022  1.0
  O  O20  1  0.442  0.984  0.334  1.0
  O  O21  1  0.942  0.516  0.666  1.0
  O  O22  1  0.558  0.484  0.166  1.0
  O  O23  1  0.058  0.016  0.834  1.0
  O  O24  1  0.558  0.016  0.666  1.0
  O  O25  1  0.058  0.484  0.334  1.0
  O  O26  1  0.442  0.516  0.834  1.0
  O  O27  1  0.942  0.984  0.166  1.0
[/CIF]
.