The material structure described by SrCaNbCrO6 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(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(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. Nb(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 NbO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. Cr(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 CrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Nb(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Nb(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_SrCaNbCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   7.914
_cell_length_c   5.629
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.036
_symmetry_Int_Tables_number   1
_cell_volume   248.609
_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  0.504  0.250  0.976  1.0
  Sr  Sr1  1  0.004  0.750  0.524  1.0
  Ca  Ca2  1  0.493  0.752  0.039  1.0
  Ca  Ca3  1  0.993  0.252  0.461  1.0
  Nb  Nb4  1  0.500  0.500  0.501  1.0
  Nb  Nb5  1  1.000  1.000  0.999  1.0
  Cr  Cr6  1  1.000  0.500  0.998  1.0
  Cr  Cr7  1  0.500  0.000  0.501  1.0
  O  O8  1  0.790  0.461  0.708  1.0
  O  O9  1  0.290  0.961  0.792  1.0
  O  O10  1  0.220  0.530  0.280  1.0
  O  O11  1  0.720  0.030  0.220  1.0
  O  O12  1  0.721  0.468  0.221  1.0
  O  O13  1  0.221  0.968  0.279  1.0
  O  O14  1  0.293  0.540  0.790  1.0
  O  O15  1  0.793  0.040  0.710  1.0
  O  O16  1  0.557  0.749  0.480  1.0
  O  O17  1  0.057  0.249  0.020  1.0
  O  O18  1  0.421  0.250  0.512  1.0
  O  O19  1  0.921  0.750  0.988  1.0
[/CIF]
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The material structure described by SrCaNbCrO6 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(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) atoms. Ca(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. Nb(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 NbO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. Cr(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 CrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Nb(1), and one Cr(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Sr(1), two equivalent Ca(1), one Nb(1), and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Sr(1), one Ca(1), one Nb(1), and one Cr(1) atom. is represented by the CIF card [CIF]
data_SrCaNbCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.580
_cell_length_b   7.914
_cell_length_c   5.629
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.036
_symmetry_Int_Tables_number   1
_cell_volume   248.609
_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  0.504  0.250  0.976  1.0
  Sr  Sr1  1  0.004  0.750  0.524  1.0
  Ca  Ca2  1  0.493  0.752  0.039  1.0
  Ca  Ca3  1  0.993  0.252  0.461  1.0
  Nb  Nb4  1  0.500  0.500  0.501  1.0
  Nb  Nb5  1  1.000  1.000  0.999  1.0
  Cr  Cr6  1  1.000  0.500  0.998  1.0
  Cr  Cr7  1  0.500  0.000  0.501  1.0
  O  O8  1  0.790  0.461  0.708  1.0
  O  O9  1  0.290  0.961  0.792  1.0
  O  O10  1  0.220  0.530  0.280  1.0
  O  O11  1  0.720  0.030  0.220  1.0
  O  O12  1  0.721  0.468  0.221  1.0
  O  O13  1  0.221  0.968  0.279  1.0
  O  O14  1  0.293  0.540  0.790  1.0
  O  O15  1  0.793  0.040  0.710  1.0
  O  O16  1  0.557  0.749  0.480  1.0
  O  O17  1  0.057  0.249  0.020  1.0
  O  O18  1  0.421  0.250  0.512  1.0
  O  O19  1  0.921  0.750  0.988  1.0
[/CIF]
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