The material described by MgLaFeNiO6 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), 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 25-42°. 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 22-40°. 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 25-40°. 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 22-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(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 Mg(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 Mg(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 Mg(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 Mg(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 Mg(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 distorted see-saw-like geometry to one Mg(2), one La(2), one Fe(2), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one La(1), one Fe(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded to one Mg(2), one La(2), one Fe(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi tetrahedra. In the tenth O site, O(10) is bonded to one Mg(1), one La(1), one Fe(2), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi trigonal pyramids. In the eleventh O site, O(11) is bonded to one Mg(2), one La(2), one Fe(2), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Mg(1), one La(1), one Fe(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMgFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.311
_cell_length_b   7.613
_cell_length_c   5.470
_cell_angle_alpha   90.368
_cell_angle_beta   89.973
_cell_angle_gamma   89.491
_symmetry_Int_Tables_number   1
_cell_volume   221.140
_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
  La  La0  1  0.990  0.247  0.037  1.0
  La  La1  1  0.495  0.750  0.464  1.0
  Mg  Mg2  1  0.526  0.246  0.559  1.0
  Mg  Mg3  1  0.031  0.748  0.940  1.0
  Fe  Fe4  1  0.500  0.501  0.996  1.0
  Fe  Fe5  1  1.000  0.002  0.504  1.0
  Ni  Ni6  1  0.006  0.497  0.497  1.0
  Ni  Ni7  1  0.501  0.997  0.005  1.0
  O  O8  1  0.635  0.736  0.023  1.0
  O  O9  1  0.130  0.241  0.479  1.0
  O  O10  1  0.183  0.940  0.206  1.0
  O  O11  1  0.676  0.440  0.290  1.0
  O  O12  1  0.206  0.559  0.189  1.0
  O  O13  1  0.701  0.057  0.308  1.0
  O  O14  1  0.928  0.757  0.549  1.0
  O  O15  1  0.418  0.263  0.946  1.0
  O  O16  1  0.281  0.565  0.742  1.0
  O  O17  1  0.771  0.057  0.762  1.0
  O  O18  1  0.262  0.953  0.731  1.0
  O  O19  1  0.759  0.446  0.773  1.0
[/CIF]
.
The material described by MgLaFeNiO6 crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), 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 25-42°. 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 22-40°. 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 25-40°. 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 22-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(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 Mg(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 Mg(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 Mg(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 Mg(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 Mg(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 distorted see-saw-like geometry to one Mg(2), one La(2), one Fe(2), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one La(1), one Fe(1), and one Ni(2) atom. In the ninth O site, O(9) is bonded to one Mg(2), one La(2), one Fe(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi tetrahedra. In the tenth O site, O(10) is bonded to one Mg(1), one La(1), one Fe(2), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi trigonal pyramids. In the eleventh O site, O(11) is bonded to one Mg(2), one La(2), one Fe(2), and one Ni(2) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Mg(1), one La(1), one Fe(1), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OLaMgFeNi trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMgFeNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.311
_cell_length_b   7.613
_cell_length_c   5.470
_cell_angle_alpha   90.368
_cell_angle_beta   89.973
_cell_angle_gamma   89.491
_symmetry_Int_Tables_number   1
_cell_volume   221.140
_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
  La  La0  1  0.990  0.247  0.037  1.0
  La  La1  1  0.495  0.750  0.464  1.0
  Mg  Mg2  1  0.526  0.246  0.559  1.0
  Mg  Mg3  1  0.031  0.748  0.940  1.0
  Fe  Fe4  1  0.500  0.501  0.996  1.0
  Fe  Fe5  1  1.000  0.002  0.504  1.0
  Ni  Ni6  1  0.006  0.497  0.497  1.0
  Ni  Ni7  1  0.501  0.997  0.005  1.0
  O  O8  1  0.635  0.736  0.023  1.0
  O  O9  1  0.130  0.241  0.479  1.0
  O  O10  1  0.183  0.940  0.206  1.0
  O  O11  1  0.676  0.440  0.290  1.0
  O  O12  1  0.206  0.559  0.189  1.0
  O  O13  1  0.701  0.057  0.308  1.0
  O  O14  1  0.928  0.757  0.549  1.0
  O  O15  1  0.418  0.263  0.946  1.0
  O  O16  1  0.281  0.565  0.742  1.0
  O  O17  1  0.771  0.057  0.762  1.0
  O  O18  1  0.262  0.953  0.731  1.0
  O  O19  1  0.759  0.446  0.773  1.0
[/CIF]
.