The structure described by Sr2CaReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. 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 six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CaReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.901
_cell_length_c   8.263
_cell_angle_alpha   90.000
_cell_angle_beta   90.207
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.578
_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  0.492  0.540  0.250  1.0
  Sr  Sr1  1  0.992  0.960  0.750  1.0
  Sr  Sr2  1  0.508  0.460  0.750  1.0
  Sr  Sr3  1  0.008  0.040  0.250  1.0
  Ca  Ca4  1  0.000  0.500  0.500  1.0
  Ca  Ca5  1  0.500  0.000  0.000  1.0
  Re  Re6  1  0.000  0.500  0.000  1.0
  Re  Re7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.233  0.811  0.459  1.0
  O  O9  1  0.733  0.689  0.959  1.0
  O  O10  1  0.767  0.189  0.541  1.0
  O  O11  1  0.267  0.311  0.041  1.0
  O  O12  1  0.684  0.731  0.545  1.0
  O  O13  1  0.184  0.769  0.045  1.0
  O  O14  1  0.316  0.269  0.455  1.0
  O  O15  1  0.816  0.231  0.955  1.0
  O  O16  1  0.582  0.977  0.273  1.0
  O  O17  1  0.082  0.523  0.773  1.0
  O  O18  1  0.418  0.023  0.727  1.0
  O  O19  1  0.918  0.477  0.227  1.0
[/CIF]
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The structure described by Sr2CaReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(3), three equivalent O(1), and three equivalent O(2) atoms. 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 six equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. Re(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form ReO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-28°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Re(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sr(1), one Ca(1), and one Re(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), one Ca(1), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2CaReO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.837
_cell_length_b   5.901
_cell_length_c   8.263
_cell_angle_alpha   90.000
_cell_angle_beta   90.207
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.578
_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  0.492  0.540  0.250  1.0
  Sr  Sr1  1  0.992  0.960  0.750  1.0
  Sr  Sr2  1  0.508  0.460  0.750  1.0
  Sr  Sr3  1  0.008  0.040  0.250  1.0
  Ca  Ca4  1  0.000  0.500  0.500  1.0
  Ca  Ca5  1  0.500  0.000  0.000  1.0
  Re  Re6  1  0.000  0.500  0.000  1.0
  Re  Re7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.233  0.811  0.459  1.0
  O  O9  1  0.733  0.689  0.959  1.0
  O  O10  1  0.767  0.189  0.541  1.0
  O  O11  1  0.267  0.311  0.041  1.0
  O  O12  1  0.684  0.731  0.545  1.0
  O  O13  1  0.184  0.769  0.045  1.0
  O  O14  1  0.316  0.269  0.455  1.0
  O  O15  1  0.816  0.231  0.955  1.0
  O  O16  1  0.582  0.977  0.273  1.0
  O  O17  1  0.082  0.523  0.773  1.0
  O  O18  1  0.418  0.023  0.727  1.0
  O  O19  1  0.918  0.477  0.227  1.0
[/CIF]
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