The crystal structure described by Ca2LaRuO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra and corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second Ca site, Ca(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra and corners with four equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. La(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. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form RuO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second Ru site, Ru(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form RuO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent La(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(3), one La(1), and one Ru(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one La(1), and one Ru(2) atom to form distorted corner-sharing OCa2LaRu tetrahedra. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one La(1), and one Ru(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(3), one La(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent La(1), and one Ru(2) atom. is represented by the CIF card [CIF]
data_Ca2LaRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.654
_cell_length_b   5.904
_cell_length_c   8.168
_cell_angle_alpha   90.550
_cell_angle_beta   89.674
_cell_angle_gamma   90.085
_symmetry_Int_Tables_number   1
_cell_volume   272.612
_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  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.987  0.053  0.753  1.0
  Ca  Ca3  1  0.013  0.947  0.247  1.0
  La  La4  1  0.514  0.559  0.748  1.0
  La  La5  1  0.486  0.441  0.252  1.0
  Ru  Ru6  1  0.000  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.706  0.325  0.543  1.0
  O  O9  1  0.294  0.675  0.457  1.0
  O  O10  1  0.826  0.778  0.570  1.0
  O  O11  1  0.174  0.222  0.430  1.0
  O  O12  1  0.385  0.957  0.771  1.0
  O  O13  1  0.615  0.043  0.229  1.0
  O  O14  1  0.105  0.446  0.729  1.0
  O  O15  1  0.895  0.554  0.271  1.0
  O  O16  1  0.781  0.818  0.940  1.0
  O  O17  1  0.219  0.182  0.060  1.0
  O  O18  1  0.669  0.286  0.942  1.0
  O  O19  1  0.331  0.714  0.058  1.0
[/CIF]
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The crystal structure described by Ca2LaRuO6 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with two equivalent Ru(2)O6 octahedra and corners with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second Ca site, Ca(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form CaO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra and corners with four equivalent Ru(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-37°. In the third Ca site, Ca(3) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(6), two equivalent O(2), and two equivalent O(5) atoms. La(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. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form RuO6 octahedra that share corners with two equivalent Ca(2)O6 octahedra and corners with four equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-39°. In the second Ru site, Ru(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form RuO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with four equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(3), two equivalent La(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(3), one La(1), and one Ru(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one La(1), and one Ru(2) atom to form distorted corner-sharing OCa2LaRu tetrahedra. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(2), one Ca(3), one La(1), and one Ru(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(3), one La(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(2), one Ca(3), two equivalent La(1), and one Ru(2) atom. is represented by the CIF card [CIF]
data_Ca2LaRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.654
_cell_length_b   5.904
_cell_length_c   8.168
_cell_angle_alpha   90.550
_cell_angle_beta   89.674
_cell_angle_gamma   90.085
_symmetry_Int_Tables_number   1
_cell_volume   272.612
_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  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.987  0.053  0.753  1.0
  Ca  Ca3  1  0.013  0.947  0.247  1.0
  La  La4  1  0.514  0.559  0.748  1.0
  La  La5  1  0.486  0.441  0.252  1.0
  Ru  Ru6  1  0.000  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.706  0.325  0.543  1.0
  O  O9  1  0.294  0.675  0.457  1.0
  O  O10  1  0.826  0.778  0.570  1.0
  O  O11  1  0.174  0.222  0.430  1.0
  O  O12  1  0.385  0.957  0.771  1.0
  O  O13  1  0.615  0.043  0.229  1.0
  O  O14  1  0.105  0.446  0.729  1.0
  O  O15  1  0.895  0.554  0.271  1.0
  O  O16  1  0.781  0.818  0.940  1.0
  O  O17  1  0.219  0.182  0.060  1.0
  O  O18  1  0.669  0.286  0.942  1.0
  O  O19  1  0.331  0.714  0.058  1.0
[/CIF]
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