The compound described by Ca3CoRhO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Rh site, Rh(2) is bonded in an octahedral geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Co(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), one Rh(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), one Rh(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Rh(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), one Rh(2), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Rh(2), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), one Rh(2), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3CoRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.411
_cell_length_b   6.506
_cell_length_c   6.479
_cell_angle_alpha   91.398
_cell_angle_beta   91.968
_cell_angle_gamma   91.884
_symmetry_Int_Tables_number   1
_cell_volume   269.860
_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  0.616  0.887  0.248  1.0
  Ca  Ca1  1  0.883  0.251  0.615  1.0
  Ca  Ca2  1  0.251  0.613  0.886  1.0
  Ca  Ca3  1  0.117  0.749  0.385  1.0
  Ca  Ca4  1  0.749  0.387  0.114  1.0
  Ca  Ca5  1  0.384  0.113  0.752  1.0
  Co  Co6  1  0.247  0.246  0.258  1.0
  Co  Co7  1  0.753  0.754  0.742  1.0
  Rh  Rh8  1  0.500  0.500  0.500  1.0
  Rh  Rh9  1  1.000  1.000  1.000  1.0
  O  O10  1  0.537  0.202  0.407  1.0
  O  O11  1  0.202  0.413  0.548  1.0
  O  O12  1  0.412  0.546  0.205  1.0
  O  O13  1  0.037  0.908  0.701  1.0
  O  O14  1  0.909  0.704  0.041  1.0
  O  O15  1  0.704  0.052  0.915  1.0
  O  O16  1  0.464  0.798  0.593  1.0
  O  O17  1  0.798  0.587  0.452  1.0
  O  O18  1  0.588  0.454  0.795  1.0
  O  O19  1  0.963  0.092  0.299  1.0
  O  O20  1  0.091  0.296  0.959  1.0
  O  O21  1  0.296  0.948  0.085  1.0
[/CIF]
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The compound described by Ca3CoRhO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Rh sites. In the first Rh site, Rh(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Rh site, Rh(2) is bonded in an octahedral geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Co(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), one Rh(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), one Rh(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Rh(1), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(3), two equivalent Ca(2), one Rh(2), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the fifth O site, O(5) is bonded to one Ca(1), one Ca(2), two equivalent Ca(3), one Rh(2), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the sixth O site, O(6) is bonded to one Ca(2), one Ca(3), two equivalent Ca(1), one Rh(2), and one Co(1) atom to form a mixture of distorted corner, edge, and face-sharing OCa4CoRh octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3CoRhO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.411
_cell_length_b   6.506
_cell_length_c   6.479
_cell_angle_alpha   91.398
_cell_angle_beta   91.968
_cell_angle_gamma   91.884
_symmetry_Int_Tables_number   1
_cell_volume   269.860
_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  0.616  0.887  0.248  1.0
  Ca  Ca1  1  0.883  0.251  0.615  1.0
  Ca  Ca2  1  0.251  0.613  0.886  1.0
  Ca  Ca3  1  0.117  0.749  0.385  1.0
  Ca  Ca4  1  0.749  0.387  0.114  1.0
  Ca  Ca5  1  0.384  0.113  0.752  1.0
  Co  Co6  1  0.247  0.246  0.258  1.0
  Co  Co7  1  0.753  0.754  0.742  1.0
  Rh  Rh8  1  0.500  0.500  0.500  1.0
  Rh  Rh9  1  1.000  1.000  1.000  1.0
  O  O10  1  0.537  0.202  0.407  1.0
  O  O11  1  0.202  0.413  0.548  1.0
  O  O12  1  0.412  0.546  0.205  1.0
  O  O13  1  0.037  0.908  0.701  1.0
  O  O14  1  0.909  0.704  0.041  1.0
  O  O15  1  0.704  0.052  0.915  1.0
  O  O16  1  0.464  0.798  0.593  1.0
  O  O17  1  0.798  0.587  0.452  1.0
  O  O18  1  0.588  0.454  0.795  1.0
  O  O19  1  0.963  0.092  0.299  1.0
  O  O20  1  0.091  0.296  0.959  1.0
  O  O21  1  0.296  0.948  0.085  1.0
[/CIF]
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