The crystal structure described by Ba4Ca(RhO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(7), one O(8), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(6), one O(7), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Rh(1)O6 octahedra, faces with three equivalent Rh(2)O6 octahedra, and faces with three equivalent Rh(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(4), one O(5), one O(9), and two equivalent O(8) atoms. Ca(1) is bonded in a 3-coordinate geometry to one O(3), one O(6), and one O(8) atom. There are four inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted RhO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra and  a faceface with one Rh(4)O6 octahedra. In the second Rh site, Rh(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form RhO6 octahedra that share corners with three equivalent Rh(4)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the third Rh site, Rh(3) is bonded in a distorted trigonal planar geometry to one O(12), one O(2), and one O(9) atom. In the fourth Rh site, Rh(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom to form RhO6 octahedra that share corners with three equivalent Rh(2)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Rh(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Rh(2), and one Rh(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), and one Rh(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), and one Rh(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(4), one Ca(1), and one Rh(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Rh(1), and one Rh(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Rh(1), and one Rh(3) atom. is represented by the CIF card [CIF]
data_Ba4Ca(RhO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.028
_cell_length_b   6.042
_cell_length_c   10.622
_cell_angle_alpha   87.647
_cell_angle_beta   92.474
_cell_angle_gamma   122.015
_symmetry_Int_Tables_number   1
_cell_volume   327.637
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.668  0.330  0.726  1.0
  Ba  Ba1  1  0.260  0.740  0.303  1.0
  Ba  Ba2  1  0.973  0.027  0.499  1.0
  Ba  Ba3  1  0.030  0.969  0.911  1.0
  Ca  Ca4  1  0.519  0.478  0.143  1.0
  Rh  Rh5  1  0.352  0.649  0.878  1.0
  Rh  Rh6  1  0.639  0.361  0.402  1.0
  Rh  Rh7  1  0.789  0.212  0.099  1.0
  Rh  Rh8  1  0.324  0.674  0.616  1.0
  O  O9  1  0.171  0.373  0.744  1.0
  O  O10  1  0.791  0.209  0.279  1.0
  O  O11  1  0.309  0.208  0.301  1.0
  O  O12  1  0.626  0.828  0.743  1.0
  O  O13  1  0.184  0.814  0.741  1.0
  O  O14  1  0.790  0.690  0.301  1.0
  O  O15  1  0.499  0.006  0.505  1.0
  O  O16  1  0.533  0.472  0.941  1.0
  O  O17  1  0.499  0.958  0.002  1.0
  O  O18  1  0.496  0.496  0.532  1.0
  O  O19  1  0.992  0.503  0.506  1.0
  O  O20  1  0.045  0.503  0.004  1.0
[/CIF]
.
The crystal structure described by Ba4Ca(RhO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(7), one O(8), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(6), one O(7), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Rh(1)O6 octahedra, faces with three equivalent Rh(2)O6 octahedra, and faces with three equivalent Rh(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(4), one O(5), one O(9), and two equivalent O(8) atoms. Ca(1) is bonded in a 3-coordinate geometry to one O(3), one O(6), and one O(8) atom. There are four inequivalent Rh sites. In the first Rh site, Rh(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form distorted RhO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra and  a faceface with one Rh(4)O6 octahedra. In the second Rh site, Rh(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form RhO6 octahedra that share corners with three equivalent Rh(4)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the third Rh site, Rh(3) is bonded in a distorted trigonal planar geometry to one O(12), one O(2), and one O(9) atom. In the fourth Rh site, Rh(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(7) atom to form RhO6 octahedra that share corners with three equivalent Rh(2)O6 octahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Rh(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(3), two equivalent Ba(2), one Rh(2), and one Rh(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), and one Rh(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(3), one Ba(4), two equivalent Ba(1), one Rh(1), and one Rh(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ba(2), one Ba(3), one Ca(1), and one Rh(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(4), one Ca(1), and one Rh(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Rh(1), and one Rh(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Rh(2), and one Rh(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ba(4), one Rh(1), and one Rh(3) atom. is represented by the CIF card [CIF]
data_Ba4Ca(RhO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.028
_cell_length_b   6.042
_cell_length_c   10.622
_cell_angle_alpha   87.647
_cell_angle_beta   92.474
_cell_angle_gamma   122.015
_symmetry_Int_Tables_number   1
_cell_volume   327.637
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.668  0.330  0.726  1.0
  Ba  Ba1  1  0.260  0.740  0.303  1.0
  Ba  Ba2  1  0.973  0.027  0.499  1.0
  Ba  Ba3  1  0.030  0.969  0.911  1.0
  Ca  Ca4  1  0.519  0.478  0.143  1.0
  Rh  Rh5  1  0.352  0.649  0.878  1.0
  Rh  Rh6  1  0.639  0.361  0.402  1.0
  Rh  Rh7  1  0.789  0.212  0.099  1.0
  Rh  Rh8  1  0.324  0.674  0.616  1.0
  O  O9  1  0.171  0.373  0.744  1.0
  O  O10  1  0.791  0.209  0.279  1.0
  O  O11  1  0.309  0.208  0.301  1.0
  O  O12  1  0.626  0.828  0.743  1.0
  O  O13  1  0.184  0.814  0.741  1.0
  O  O14  1  0.790  0.690  0.301  1.0
  O  O15  1  0.499  0.006  0.505  1.0
  O  O16  1  0.533  0.472  0.941  1.0
  O  O17  1  0.499  0.958  0.002  1.0
  O  O18  1  0.496  0.496  0.532  1.0
  O  O19  1  0.992  0.503  0.506  1.0
  O  O20  1  0.045  0.503  0.004  1.0
[/CIF]
.