The crystal structure described by Sr4CaY2(RuO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(7), one O(8), and one O(9) atom. Ca(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), and one O(5) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form YO6 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 21-31°. In the second Y site, Y(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form distorted YO6 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 13-38°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form RuO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. In the second Ru site, Ru(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form RuO6 octahedra that share corners with two equivalent Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(2), and one Ru(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(2), and one Ru(2) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu trigonal bipyramids. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(1), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu square pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one Y(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Y(2), and one Ru(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the tenth O site, O(10) is bonded to one Sr(3), one Sr(4), one Ca(1), one Y(1), and one Ru(2) atom to form distorted edge-sharing OSr2CaYRu square pyramids. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Ca(1), one Y(2), and one Ru(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Y(1), and one Ru(2) atom. is represented by the CIF file [CIF]
data_Sr4CaY2(RuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.826
_cell_length_b   6.142
_cell_length_c   8.548
_cell_angle_alpha   85.716
_cell_angle_beta   88.978
_cell_angle_gamma   89.171
_symmetry_Int_Tables_number   1
_cell_volume   304.930
_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
  Sr  Sr0  1  0.471  0.361  0.155  1.0
  Sr  Sr1  1  0.002  0.933  0.215  1.0
  Sr  Sr2  1  0.018  0.000  0.756  1.0
  Sr  Sr3  1  0.482  0.544  0.756  1.0
  Ca  Ca4  1  0.494  0.661  0.368  1.0
  Y  Y5  1  0.509  0.075  0.524  1.0
  Y  Y6  1  0.986  0.482  0.989  1.0
  Ru  Ru7  1  0.501  0.965  0.999  1.0
  Ru  Ru8  1  0.004  0.550  0.513  1.0
  O  O9  1  0.914  0.546  0.744  1.0
  O  O10  1  0.579  0.974  0.772  1.0
  O  O11  1  0.121  0.540  0.283  1.0
  O  O12  1  0.427  0.994  0.250  1.0
  O  O13  1  0.801  0.822  0.472  1.0
  O  O14  1  0.773  0.177  0.020  1.0
  O  O15  1  0.221  0.301  0.568  1.0
  O  O16  1  0.240  0.754  0.970  1.0
  O  O17  1  0.270  0.227  0.950  1.0
  O  O18  1  0.265  0.770  0.559  1.0
  O  O19  1  0.699  0.698  0.070  1.0
  O  O20  1  0.721  0.366  0.467  1.0
[/CIF]
.
The crystal structure described by Sr4CaY2(RuO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 5-coordinate geometry to one O(11), one O(3), one O(4), one O(6), one O(8), and one O(9) atom. In the second Sr site, Sr(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the fourth Sr site, Sr(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(7), one O(8), and one O(9) atom. Ca(1) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(4), and one O(5) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(7) atom to form YO6 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 21-31°. In the second Y site, Y(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form distorted YO6 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 13-38°. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form RuO6 octahedra that share corners with two equivalent Y(1)O6 octahedra and corners with four equivalent Y(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. In the second Ru site, Ru(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form RuO6 octahedra that share corners with two equivalent Y(2)O6 octahedra and corners with four equivalent Y(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-37°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(2), and one Ru(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(1) atom. In the third O site, O(3) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(2), and one Ru(2) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu trigonal bipyramids. In the fourth O site, O(4) is bonded to one Sr(1), one Sr(2), one Ca(1), one Y(1), and one Ru(1) atom to form a mixture of distorted corner and edge-sharing OSr2CaYRu square pyramids. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(2), one Sr(3), one Ca(1), one Y(1), and one Ru(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Y(2), and one Ru(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Sr(3), one Sr(4), one Y(1), and one Ru(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Y(2), and one Ru(1) atom. In the tenth O site, O(10) is bonded to one Sr(3), one Sr(4), one Ca(1), one Y(1), and one Ru(2) atom to form distorted edge-sharing OSr2CaYRu square pyramids. In the eleventh O site, O(11) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(4), one Ca(1), one Y(2), and one Ru(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Ca(1), one Y(1), and one Ru(2) atom. is represented by the CIF file [CIF]
data_Sr4CaY2(RuO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.826
_cell_length_b   6.142
_cell_length_c   8.548
_cell_angle_alpha   85.716
_cell_angle_beta   88.978
_cell_angle_gamma   89.171
_symmetry_Int_Tables_number   1
_cell_volume   304.930
_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
  Sr  Sr0  1  0.471  0.361  0.155  1.0
  Sr  Sr1  1  0.002  0.933  0.215  1.0
  Sr  Sr2  1  0.018  0.000  0.756  1.0
  Sr  Sr3  1  0.482  0.544  0.756  1.0
  Ca  Ca4  1  0.494  0.661  0.368  1.0
  Y  Y5  1  0.509  0.075  0.524  1.0
  Y  Y6  1  0.986  0.482  0.989  1.0
  Ru  Ru7  1  0.501  0.965  0.999  1.0
  Ru  Ru8  1  0.004  0.550  0.513  1.0
  O  O9  1  0.914  0.546  0.744  1.0
  O  O10  1  0.579  0.974  0.772  1.0
  O  O11  1  0.121  0.540  0.283  1.0
  O  O12  1  0.427  0.994  0.250  1.0
  O  O13  1  0.801  0.822  0.472  1.0
  O  O14  1  0.773  0.177  0.020  1.0
  O  O15  1  0.221  0.301  0.568  1.0
  O  O16  1  0.240  0.754  0.970  1.0
  O  O17  1  0.270  0.227  0.950  1.0
  O  O18  1  0.265  0.770  0.559  1.0
  O  O19  1  0.699  0.698  0.070  1.0
  O  O20  1  0.721  0.366  0.467  1.0
[/CIF]
.