The compound described by SrCaYRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Sr(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. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Y(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 YO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. 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 Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(1), and one Ru(1) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Ca(1), one Y(1), and one Ru(1) atom to form distorted corner-sharing OSrCaYRu tetrahedra. In the sixth O site, O(6) is bonded to one Sr(1), one Ca(1), one Y(1), and one Ru(1) atom to form distorted corner-sharing OSrCaYRu tetrahedra. is represented by the CIF card [CIF]
data_SrCaYRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.705
_cell_length_b   5.870
_cell_length_c   8.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.285
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.389
_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
  Sr  Sr0  1  0.490  0.542  0.250  1.0
  Sr  Sr1  1  0.990  0.958  0.750  1.0
  Ca  Ca2  1  0.513  0.447  0.754  1.0
  Ca  Ca3  1  0.013  0.053  0.254  1.0
  Y  Y4  1  1.000  0.502  0.501  1.0
  Y  Y5  1  0.500  0.998  0.001  1.0
  Ru  Ru6  1  1.000  0.500  1.000  1.0
  Ru  Ru7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.306  0.272  0.449  1.0
  O  O9  1  0.806  0.228  0.949  1.0
  O  O10  1  0.676  0.714  0.554  1.0
  O  O11  1  0.176  0.786  0.054  1.0
  O  O12  1  0.214  0.816  0.450  1.0
  O  O13  1  0.714  0.684  0.950  1.0
  O  O14  1  0.776  0.195  0.542  1.0
  O  O15  1  0.276  0.305  0.042  1.0
  O  O16  1  0.605  0.972  0.267  1.0
  O  O17  1  0.105  0.528  0.767  1.0
  O  O18  1  0.419  0.039  0.733  1.0
  O  O19  1  0.919  0.461  0.233  1.0
[/CIF]
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The compound described by SrCaYRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Sr(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. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Y(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 YO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. 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 Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-34°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Y(1), and one Ru(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Y(1), and one Ru(1) atom. In the fifth O site, O(5) is bonded to one Sr(1), one Ca(1), one Y(1), and one Ru(1) atom to form distorted corner-sharing OSrCaYRu tetrahedra. In the sixth O site, O(6) is bonded to one Sr(1), one Ca(1), one Y(1), and one Ru(1) atom to form distorted corner-sharing OSrCaYRu tetrahedra. is represented by the CIF card [CIF]
data_SrCaYRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.705
_cell_length_b   5.870
_cell_length_c   8.164
_cell_angle_alpha   90.000
_cell_angle_beta   90.285
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   273.389
_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
  Sr  Sr0  1  0.490  0.542  0.250  1.0
  Sr  Sr1  1  0.990  0.958  0.750  1.0
  Ca  Ca2  1  0.513  0.447  0.754  1.0
  Ca  Ca3  1  0.013  0.053  0.254  1.0
  Y  Y4  1  1.000  0.502  0.501  1.0
  Y  Y5  1  0.500  0.998  0.001  1.0
  Ru  Ru6  1  1.000  0.500  1.000  1.0
  Ru  Ru7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.306  0.272  0.449  1.0
  O  O9  1  0.806  0.228  0.949  1.0
  O  O10  1  0.676  0.714  0.554  1.0
  O  O11  1  0.176  0.786  0.054  1.0
  O  O12  1  0.214  0.816  0.450  1.0
  O  O13  1  0.714  0.684  0.950  1.0
  O  O14  1  0.776  0.195  0.542  1.0
  O  O15  1  0.276  0.305  0.042  1.0
  O  O16  1  0.605  0.972  0.267  1.0
  O  O17  1  0.105  0.528  0.767  1.0
  O  O18  1  0.419  0.039  0.733  1.0
  O  O19  1  0.919  0.461  0.233  1.0
[/CIF]
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