The material structure described by CaLaMnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. Ru(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one La(1), one Mn(1), and one Ru(1) atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mn(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mn(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Ru(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Ru(1) atom. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Mn(1), and one Ru(1) atom to form distorted corner-sharing OCaLaMnRu tetrahedra. is represented by the CIF file [CIF]
data_CaLaMnRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.559
_cell_length_b   5.716
_cell_length_c   7.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.175
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.718
_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  0.485  0.556  0.250  1.0
  Ca  Ca1  1  0.985  0.944  0.750  1.0
  La  La2  1  0.011  0.047  0.251  1.0
  La  La3  1  0.511  0.453  0.751  1.0
  Mn  Mn4  1  0.000  0.502  0.499  1.0
  Mn  Mn5  1  0.500  0.998  0.999  1.0
  Ru  Ru6  1  0.000  0.501  0.001  1.0
  Ru  Ru7  1  0.500  0.999  0.501  1.0
  O  O8  1  0.094  0.533  0.760  1.0
  O  O9  1  0.196  0.785  0.053  1.0
  O  O10  1  0.217  0.799  0.450  1.0
  O  O11  1  0.289  0.306  0.051  1.0
  O  O12  1  0.310  0.287  0.446  1.0
  O  O13  1  0.398  0.030  0.740  1.0
  O  O14  1  0.594  0.967  0.260  1.0
  O  O15  1  0.696  0.715  0.553  1.0
  O  O16  1  0.717  0.701  0.950  1.0
  O  O17  1  0.789  0.194  0.551  1.0
  O  O18  1  0.810  0.213  0.946  1.0
  O  O19  1  0.898  0.470  0.240  1.0
[/CIF]
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The material structure described by CaLaMnRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. Ru(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form RuO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one La(1), one Mn(1), and one Ru(1) atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mn(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Mn(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Ru(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Ru(1) atom. In the sixth O site, O(6) is bonded to one Ca(1), one La(1), one Mn(1), and one Ru(1) atom to form distorted corner-sharing OCaLaMnRu tetrahedra. is represented by the CIF file [CIF]
data_CaLaMnRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.559
_cell_length_b   5.716
_cell_length_c   7.921
_cell_angle_alpha   90.000
_cell_angle_beta   90.175
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.718
_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  0.485  0.556  0.250  1.0
  Ca  Ca1  1  0.985  0.944  0.750  1.0
  La  La2  1  0.011  0.047  0.251  1.0
  La  La3  1  0.511  0.453  0.751  1.0
  Mn  Mn4  1  0.000  0.502  0.499  1.0
  Mn  Mn5  1  0.500  0.998  0.999  1.0
  Ru  Ru6  1  0.000  0.501  0.001  1.0
  Ru  Ru7  1  0.500  0.999  0.501  1.0
  O  O8  1  0.094  0.533  0.760  1.0
  O  O9  1  0.196  0.785  0.053  1.0
  O  O10  1  0.217  0.799  0.450  1.0
  O  O11  1  0.289  0.306  0.051  1.0
  O  O12  1  0.310  0.287  0.446  1.0
  O  O13  1  0.398  0.030  0.740  1.0
  O  O14  1  0.594  0.967  0.260  1.0
  O  O15  1  0.696  0.715  0.553  1.0
  O  O16  1  0.717  0.701  0.950  1.0
  O  O17  1  0.789  0.194  0.551  1.0
  O  O18  1  0.810  0.213  0.946  1.0
  O  O19  1  0.898  0.470  0.240  1.0
[/CIF]
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