The material described by SrCaNdSbO6 crystallizes in the tetragonal P-4n2 space group. Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Ca(1), two equivalent Nd(1), and one Sb(1) atom to form distorted OSr2CaNd2Sb octahedra that share corners with six equivalent O(1)Sr2CaNd2Sb octahedra, corners with eight equivalent O(2)SrCaNdSb tetrahedra, edges with four equivalent O(1)Sr2CaNd2Sb octahedra, and edges with eight equivalent O(2)SrCaNdSb tetrahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Sr(1), one Ca(1), one Nd(1), and one Sb(1) atom to form distorted OSrCaNdSb tetrahedra that share corners with four equivalent O(1)Sr2CaNd2Sb octahedra, corners with ten equivalent O(2)SrCaNdSb tetrahedra, edges with four equivalent O(1)Sr2CaNd2Sb octahedra, and  an edgeedge with one O(2)SrCaNdSb tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaNdSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.819
_cell_length_b   5.819
_cell_length_c   8.443
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.901
_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  0.000  0.500  0.250  1.0
  Sr  Sr1  1  0.500  0.000  0.750  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  Nd  Nd4  1  0.500  0.000  0.250  1.0
  Nd  Nd5  1  0.000  0.500  0.750  1.0
  Sb  Sb6  1  0.000  0.000  0.500  1.0
  Sb  Sb7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.000  0.263  1.0
  O  O9  1  0.500  0.500  0.237  1.0
  O  O10  1  0.000  0.000  0.737  1.0
  O  O11  1  0.500  0.500  0.763  1.0
  O  O12  1  0.344  0.193  0.013  1.0
  O  O13  1  0.656  0.807  0.013  1.0
  O  O14  1  0.807  0.344  0.987  1.0
  O  O15  1  0.193  0.656  0.987  1.0
  O  O16  1  0.844  0.307  0.513  1.0
  O  O17  1  0.156  0.693  0.513  1.0
  O  O18  1  0.307  0.156  0.487  1.0
  O  O19  1  0.693  0.844  0.487  1.0
[/CIF]
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The material described by SrCaNdSbO6 crystallizes in the tetragonal P-4n2 space group. Sr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Sb(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SbO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), one Ca(1), two equivalent Nd(1), and one Sb(1) atom to form distorted OSr2CaNd2Sb octahedra that share corners with six equivalent O(1)Sr2CaNd2Sb octahedra, corners with eight equivalent O(2)SrCaNdSb tetrahedra, edges with four equivalent O(1)Sr2CaNd2Sb octahedra, and edges with eight equivalent O(2)SrCaNdSb tetrahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to one Sr(1), one Ca(1), one Nd(1), and one Sb(1) atom to form distorted OSrCaNdSb tetrahedra that share corners with four equivalent O(1)Sr2CaNd2Sb octahedra, corners with ten equivalent O(2)SrCaNdSb tetrahedra, edges with four equivalent O(1)Sr2CaNd2Sb octahedra, and  an edgeedge with one O(2)SrCaNdSb tetrahedra. The corner-sharing octahedral tilt angles range from 65-68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrCaNdSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.819
_cell_length_b   5.819
_cell_length_c   8.443
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.901
_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  0.000  0.500  0.250  1.0
  Sr  Sr1  1  0.500  0.000  0.750  1.0
  Ca  Ca2  1  0.000  0.000  0.000  1.0
  Ca  Ca3  1  0.500  0.500  0.500  1.0
  Nd  Nd4  1  0.500  0.000  0.250  1.0
  Nd  Nd5  1  0.000  0.500  0.750  1.0
  Sb  Sb6  1  0.000  0.000  0.500  1.0
  Sb  Sb7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.000  0.000  0.263  1.0
  O  O9  1  0.500  0.500  0.237  1.0
  O  O10  1  0.000  0.000  0.737  1.0
  O  O11  1  0.500  0.500  0.763  1.0
  O  O12  1  0.344  0.193  0.013  1.0
  O  O13  1  0.656  0.807  0.013  1.0
  O  O14  1  0.807  0.344  0.987  1.0
  O  O15  1  0.193  0.656  0.987  1.0
  O  O16  1  0.844  0.307  0.513  1.0
  O  O17  1  0.156  0.693  0.513  1.0
  O  O18  1  0.307  0.156  0.487  1.0
  O  O19  1  0.693  0.844  0.487  1.0
[/CIF]
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