The crystal structure described by CaLaFeNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(2), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(2), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_CaLaFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.488
_cell_length_b   5.467
_cell_length_c   7.708
_cell_angle_alpha   89.771
_cell_angle_beta   90.301
_cell_angle_gamma   90.014
_symmetry_Int_Tables_number   1
_cell_volume   231.233
_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  0.543  0.507  0.248  1.0
  Ca  Ca1  1  0.957  0.012  0.752  1.0
  La  La2  1  0.032  0.991  0.248  1.0
  La  La3  1  0.468  0.496  0.752  1.0
  Fe  Fe4  1  1.000  0.499  0.501  1.0
  Fe  Fe5  1  0.501  1.000  0.000  1.0
  Ni  Ni6  1  0.499  0.001  0.499  1.0
  Ni  Ni7  1  0.001  0.499  0.999  1.0
  O  O8  1  0.017  0.587  0.738  1.0
  O  O9  1  0.487  0.076  0.244  1.0
  O  O10  1  0.222  0.208  0.959  1.0
  O  O11  1  0.278  0.696  0.454  1.0
  O  O12  1  0.201  0.224  0.545  1.0
  O  O13  1  0.291  0.721  0.040  1.0
  O  O14  1  0.517  0.933  0.756  1.0
  O  O15  1  0.978  0.423  0.262  1.0
  O  O16  1  0.726  0.296  0.543  1.0
  O  O17  1  0.775  0.785  0.036  1.0
  O  O18  1  0.715  0.273  0.965  1.0
  O  O19  1  0.792  0.771  0.459  1.0
[/CIF]
.
The crystal structure described by CaLaFeNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(3), one O(5), one O(7), and one O(9) atom. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-29°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-25°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(12), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-28°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-29°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(2), one La(1), one La(2), one Fe(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one La(1), one La(2), one Fe(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(2), one La(2), one Fe(2), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one La(1), one Fe(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(1), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(2), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(2), one Fe(2), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), one La(1), one Fe(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_CaLaFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.488
_cell_length_b   5.467
_cell_length_c   7.708
_cell_angle_alpha   89.771
_cell_angle_beta   90.301
_cell_angle_gamma   90.014
_symmetry_Int_Tables_number   1
_cell_volume   231.233
_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  0.543  0.507  0.248  1.0
  Ca  Ca1  1  0.957  0.012  0.752  1.0
  La  La2  1  0.032  0.991  0.248  1.0
  La  La3  1  0.468  0.496  0.752  1.0
  Fe  Fe4  1  1.000  0.499  0.501  1.0
  Fe  Fe5  1  0.501  1.000  0.000  1.0
  Ni  Ni6  1  0.499  0.001  0.499  1.0
  Ni  Ni7  1  0.001  0.499  0.999  1.0
  O  O8  1  0.017  0.587  0.738  1.0
  O  O9  1  0.487  0.076  0.244  1.0
  O  O10  1  0.222  0.208  0.959  1.0
  O  O11  1  0.278  0.696  0.454  1.0
  O  O12  1  0.201  0.224  0.545  1.0
  O  O13  1  0.291  0.721  0.040  1.0
  O  O14  1  0.517  0.933  0.756  1.0
  O  O15  1  0.978  0.423  0.262  1.0
  O  O16  1  0.726  0.296  0.543  1.0
  O  O17  1  0.775  0.785  0.036  1.0
  O  O18  1  0.715  0.273  0.965  1.0
  O  O19  1  0.792  0.771  0.459  1.0
[/CIF]
.