The material structure described by CaRhO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Rh(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Rh(1) atoms to form distorted OCa2Rh2 tetrahedra that share corners with eight equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2Rh2 tetrahedra, and edges with six equivalent O(2)Ca3Rh2 square pyramids. In the second O site, O(2) is bonded to three equivalent Ca(1) and two equivalent Rh(1) atoms to form distorted OCa3Rh2 square pyramids that share corners with nine equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2Rh2 tetrahedra, edges with six equivalent O(2)Ca3Rh2 square pyramids, and edges with three equivalent O(1)Ca2Rh2 tetrahedra. is represented by the CIF file [CIF]
data_CaRhO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.113
_cell_length_b   5.142
_cell_length_c   7.298
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   107.618
_symmetry_Int_Tables_number   1
_cell_volume   111.342
_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  0.250  0.500  0.250  1.0
  Ca  Ca1  1  0.750  0.500  0.750  1.0
  Rh  Rh2  1  0.000  0.000  0.500  1.0
  Rh  Rh3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.924  0.849  0.250  1.0
  O  O5  1  0.076  0.151  0.750  1.0
  O  O6  1  0.627  0.253  0.448  1.0
  O  O7  1  0.373  0.747  0.552  1.0
  O  O8  1  0.627  0.253  0.052  1.0
  O  O9  1  0.373  0.747  0.948  1.0
[/CIF]
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The material structure described by CaRhO3 crystallizes in the orthorhombic Cmcm space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Rh(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Rh(1) atoms to form distorted OCa2Rh2 tetrahedra that share corners with eight equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2Rh2 tetrahedra, and edges with six equivalent O(2)Ca3Rh2 square pyramids. In the second O site, O(2) is bonded to three equivalent Ca(1) and two equivalent Rh(1) atoms to form distorted OCa3Rh2 square pyramids that share corners with nine equivalent O(2)Ca3Rh2 square pyramids, corners with four equivalent O(1)Ca2Rh2 tetrahedra, edges with six equivalent O(2)Ca3Rh2 square pyramids, and edges with three equivalent O(1)Ca2Rh2 tetrahedra. is represented by the CIF file [CIF]
data_CaRhO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.113
_cell_length_b   5.142
_cell_length_c   7.298
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   107.618
_symmetry_Int_Tables_number   1
_cell_volume   111.342
_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  0.250  0.500  0.250  1.0
  Ca  Ca1  1  0.750  0.500  0.750  1.0
  Rh  Rh2  1  0.000  0.000  0.500  1.0
  Rh  Rh3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.924  0.849  0.250  1.0
  O  O5  1  0.076  0.151  0.750  1.0
  O  O6  1  0.627  0.253  0.448  1.0
  O  O7  1  0.373  0.747  0.552  1.0
  O  O8  1  0.627  0.253  0.052  1.0
  O  O9  1  0.373  0.747  0.948  1.0
[/CIF]
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