The material structure described by Ca2RuO4 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2) and five equivalent O(1) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Ca(1) and one Ru(1) atom to form OCa5Ru octahedra that share corners with five equivalent O(1)Ca5Ru octahedra, corners with six equivalent O(2)Ca2Ru2 tetrahedra, edges with eight equivalent O(1)Ca5Ru octahedra, and edges with four equivalent O(2)Ca2Ru2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ru(1) atoms to form distorted OCa2Ru2 tetrahedra that share corners with six equivalent O(1)Ca5Ru octahedra, corners with six equivalent O(2)Ca2Ru2 tetrahedra, edges with four equivalent O(1)Ca5Ru octahedra, and  an edgeedge with one O(2)Ca2Ru2 tetrahedra. The corner-sharing octahedral tilt angles range from 35-63°. is represented by the CIF card [CIF]
data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.846
_cell_length_b   6.846
_cell_length_c   5.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.134
_symmetry_Int_Tables_number   1
_cell_volume   179.569
_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  0.346  0.654  0.000  1.0
  Ca  Ca1  1  0.154  0.846  0.500  1.0
  Ca  Ca2  1  0.846  0.154  0.500  1.0
  Ca  Ca3  1  0.654  0.346  0.000  1.0
  Ru  Ru4  1  0.000  0.000  0.000  1.0
  Ru  Ru5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.666  0.334  0.500  1.0
  O  O7  1  0.834  0.166  0.000  1.0
  O  O8  1  0.334  0.666  0.500  1.0
  O  O9  1  0.166  0.834  0.000  1.0
  O  O10  1  0.819  0.819  0.319  1.0
  O  O11  1  0.681  0.681  0.819  1.0
  O  O12  1  0.181  0.181  0.681  1.0
  O  O13  1  0.319  0.319  0.181  1.0
[/CIF]
.
The material structure described by Ca2RuO4 crystallizes in the orthorhombic Cmce space group. Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(2) and five equivalent O(1) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Ca(1) and one Ru(1) atom to form OCa5Ru octahedra that share corners with five equivalent O(1)Ca5Ru octahedra, corners with six equivalent O(2)Ca2Ru2 tetrahedra, edges with eight equivalent O(1)Ca5Ru octahedra, and edges with four equivalent O(2)Ca2Ru2 tetrahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent Ru(1) atoms to form distorted OCa2Ru2 tetrahedra that share corners with six equivalent O(1)Ca5Ru octahedra, corners with six equivalent O(2)Ca2Ru2 tetrahedra, edges with four equivalent O(1)Ca5Ru octahedra, and  an edgeedge with one O(2)Ca2Ru2 tetrahedra. The corner-sharing octahedral tilt angles range from 35-63°. is represented by the CIF card [CIF]
data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.846
_cell_length_b   6.846
_cell_length_c   5.338
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.134
_symmetry_Int_Tables_number   1
_cell_volume   179.569
_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  0.346  0.654  0.000  1.0
  Ca  Ca1  1  0.154  0.846  0.500  1.0
  Ca  Ca2  1  0.846  0.154  0.500  1.0
  Ca  Ca3  1  0.654  0.346  0.000  1.0
  Ru  Ru4  1  0.000  0.000  0.000  1.0
  Ru  Ru5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.666  0.334  0.500  1.0
  O  O7  1  0.834  0.166  0.000  1.0
  O  O8  1  0.334  0.666  0.500  1.0
  O  O9  1  0.166  0.834  0.000  1.0
  O  O10  1  0.819  0.819  0.319  1.0
  O  O11  1  0.681  0.681  0.819  1.0
  O  O12  1  0.181  0.181  0.681  1.0
  O  O13  1  0.319  0.319  0.181  1.0
[/CIF]
.