The structure described by Ca3LaMn2(IrO6)2 crystallizes in the triclinic P1 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(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-35°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(7) atom to form IrO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the second Ir site, Ir(2) is bonded to one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form IrO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Mn(1), and one Ir(1) atom to form distorted OCa2MnIr tetrahedra that share corners with two equivalent O(2)Ca2MnIr tetrahedra and corners with two equivalent O(3)CaLaMnIr tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Mn(2), and one Ir(2) atom to form distorted OCa2MnIr tetrahedra that share corners with two equivalent O(1)Ca2MnIr tetrahedra and corners with two equivalent O(4)CaLaMnIr tetrahedra. In the third O site, O(3) is bonded to one Ca(3), one La(1), one Mn(1), and one Ir(1) atom to form distorted OCaLaMnIr tetrahedra that share corners with two equivalent O(1)Ca2MnIr tetrahedra and corners with two equivalent O(4)CaLaMnIr tetrahedra. In the fourth O site, O(4) is bonded to one Ca(3), one La(1), one Mn(2), and one Ir(2) atom to form distorted OCaLaMnIr tetrahedra that share corners with two equivalent O(2)Ca2MnIr tetrahedra and corners with two equivalent O(3)CaLaMnIr tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Ir(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(2), and one Ir(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(2), and one Ir(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(1), and one Ir(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(1), and one Ir(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(2), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(2), and one Ir(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(1), and one Ir(2) atom. is represented by the CIF card [CIF]
data_Ca3LaMn2(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.689
_cell_length_c   7.860
_cell_angle_alpha   89.873
_cell_angle_beta   89.932
_cell_angle_gamma   89.930
_symmetry_Int_Tables_number   1
_cell_volume   247.317
_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
  Ca  Ca0  1  0.490  0.447  0.250  1.0
  Ca  Ca1  1  0.009  0.944  0.251  1.0
  Ca  Ca2  1  0.511  0.556  0.749  1.0
  La  La3  1  0.989  0.052  0.751  1.0
  Mn  Mn4  1  0.001  0.502  0.006  1.0
  Mn  Mn5  1  0.498  0.000  0.493  1.0
  Ir  Ir6  1  1.000  0.501  0.496  1.0
  Ir  Ir7  1  0.499  1.000  0.004  1.0
  O  O8  1  0.899  0.534  0.258  1.0
  O  O9  1  0.598  0.040  0.243  1.0
  O  O10  1  0.097  0.477  0.743  1.0
  O  O11  1  0.414  0.968  0.756  1.0
  O  O12  1  0.316  0.708  0.052  1.0
  O  O13  1  0.181  0.203  0.451  1.0
  O  O14  1  0.710  0.307  0.553  1.0
  O  O15  1  0.794  0.805  0.956  1.0
  O  O16  1  0.689  0.288  0.945  1.0
  O  O17  1  0.810  0.791  0.547  1.0
  O  O18  1  0.294  0.690  0.450  1.0
  O  O19  1  0.200  0.188  0.046  1.0
[/CIF]
.
The structure described by Ca3LaMn2(IrO6)2 crystallizes in the triclinic P1 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(1), one O(11), one O(12), one O(2), one O(5), one O(6), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(5), one O(6), and one O(8) atom. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(3), one O(4), one O(5), one O(7), one O(8), and one O(9) atom. La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(3), one O(4), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(3), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Ir(1)O6 octahedra and corners with four equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Ir(2)O6 octahedra and corners with four equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-35°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(7) atom to form IrO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-34°. In the second Ir site, Ir(2) is bonded to one O(12), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form IrO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-35°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Mn(1), and one Ir(1) atom to form distorted OCa2MnIr tetrahedra that share corners with two equivalent O(2)Ca2MnIr tetrahedra and corners with two equivalent O(3)CaLaMnIr tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Mn(2), and one Ir(2) atom to form distorted OCa2MnIr tetrahedra that share corners with two equivalent O(1)Ca2MnIr tetrahedra and corners with two equivalent O(4)CaLaMnIr tetrahedra. In the third O site, O(3) is bonded to one Ca(3), one La(1), one Mn(1), and one Ir(1) atom to form distorted OCaLaMnIr tetrahedra that share corners with two equivalent O(1)Ca2MnIr tetrahedra and corners with two equivalent O(4)CaLaMnIr tetrahedra. In the fourth O site, O(4) is bonded to one Ca(3), one La(1), one Mn(2), and one Ir(2) atom to form distorted OCaLaMnIr tetrahedra that share corners with two equivalent O(2)Ca2MnIr tetrahedra and corners with two equivalent O(3)CaLaMnIr tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(1), and one Ir(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(2), and one Ir(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(2), and one Ir(1) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(1), and one Ir(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), one La(1), one Mn(1), and one Ir(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), one La(1), one Mn(2), and one Ir(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), one Mn(2), and one Ir(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Mn(1), and one Ir(2) atom. is represented by the CIF card [CIF]
data_Ca3LaMn2(IrO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.531
_cell_length_b   5.689
_cell_length_c   7.860
_cell_angle_alpha   89.873
_cell_angle_beta   89.932
_cell_angle_gamma   89.930
_symmetry_Int_Tables_number   1
_cell_volume   247.317
_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
  Ca  Ca0  1  0.490  0.447  0.250  1.0
  Ca  Ca1  1  0.009  0.944  0.251  1.0
  Ca  Ca2  1  0.511  0.556  0.749  1.0
  La  La3  1  0.989  0.052  0.751  1.0
  Mn  Mn4  1  0.001  0.502  0.006  1.0
  Mn  Mn5  1  0.498  0.000  0.493  1.0
  Ir  Ir6  1  1.000  0.501  0.496  1.0
  Ir  Ir7  1  0.499  1.000  0.004  1.0
  O  O8  1  0.899  0.534  0.258  1.0
  O  O9  1  0.598  0.040  0.243  1.0
  O  O10  1  0.097  0.477  0.743  1.0
  O  O11  1  0.414  0.968  0.756  1.0
  O  O12  1  0.316  0.708  0.052  1.0
  O  O13  1  0.181  0.203  0.451  1.0
  O  O14  1  0.710  0.307  0.553  1.0
  O  O15  1  0.794  0.805  0.956  1.0
  O  O16  1  0.689  0.288  0.945  1.0
  O  O17  1  0.810  0.791  0.547  1.0
  O  O18  1  0.294  0.690  0.450  1.0
  O  O19  1  0.200  0.188  0.046  1.0
[/CIF]
.