The crystal structure described by CaLaCrNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. 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. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Ni(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 NiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Cr(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Cr(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Cr(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Cr(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Cr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Cr(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_CaLaCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   5.549
_cell_length_c   7.650
_cell_angle_alpha   90.004
_cell_angle_beta   89.965
_cell_angle_gamma   90.030
_symmetry_Int_Tables_number   1
_cell_volume   232.223
_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
  Ca  Ca0  1  0.489  0.453  0.750  1.0
  Ca  Ca1  1  0.989  0.047  0.250  1.0
  La  La2  1  0.009  0.963  0.749  1.0
  La  La3  1  0.509  0.537  0.249  1.0
  Cr  Cr4  1  0.001  0.499  0.999  1.0
  Cr  Cr5  1  0.501  0.001  0.499  1.0
  Ni  Ni6  1  0.001  0.500  0.500  1.0
  Ni  Ni7  1  0.501  1.000  0.000  1.0
  O  O8  1  0.071  0.479  0.237  1.0
  O  O9  1  0.571  0.021  0.737  1.0
  O  O10  1  0.205  0.222  0.959  1.0
  O  O11  1  0.705  0.278  0.459  1.0
  O  O12  1  0.226  0.205  0.539  1.0
  O  O13  1  0.726  0.295  0.039  1.0
  O  O14  1  0.277  0.698  0.958  1.0
  O  O15  1  0.777  0.802  0.458  1.0
  O  O16  1  0.302  0.721  0.545  1.0
  O  O17  1  0.802  0.779  0.045  1.0
  O  O18  1  0.419  0.983  0.264  1.0
  O  O19  1  0.919  0.517  0.764  1.0
[/CIF]
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The crystal structure described by CaLaCrNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. 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. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. Ni(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 NiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Cr(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Cr(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one La(1), one Cr(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Cr(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent La(1), one Cr(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Cr(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_CaLaCrNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.470
_cell_length_b   5.549
_cell_length_c   7.650
_cell_angle_alpha   90.004
_cell_angle_beta   89.965
_cell_angle_gamma   90.030
_symmetry_Int_Tables_number   1
_cell_volume   232.223
_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
  Ca  Ca0  1  0.489  0.453  0.750  1.0
  Ca  Ca1  1  0.989  0.047  0.250  1.0
  La  La2  1  0.009  0.963  0.749  1.0
  La  La3  1  0.509  0.537  0.249  1.0
  Cr  Cr4  1  0.001  0.499  0.999  1.0
  Cr  Cr5  1  0.501  0.001  0.499  1.0
  Ni  Ni6  1  0.001  0.500  0.500  1.0
  Ni  Ni7  1  0.501  1.000  0.000  1.0
  O  O8  1  0.071  0.479  0.237  1.0
  O  O9  1  0.571  0.021  0.737  1.0
  O  O10  1  0.205  0.222  0.959  1.0
  O  O11  1  0.705  0.278  0.459  1.0
  O  O12  1  0.226  0.205  0.539  1.0
  O  O13  1  0.726  0.295  0.039  1.0
  O  O14  1  0.277  0.698  0.958  1.0
  O  O15  1  0.777  0.802  0.458  1.0
  O  O16  1  0.302  0.721  0.545  1.0
  O  O17  1  0.802  0.779  0.045  1.0
  O  O18  1  0.419  0.983  0.264  1.0
  O  O19  1  0.919  0.517  0.764  1.0
[/CIF]
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