The material described by MgLa4NiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(1), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent La(2), and three equivalent La(1) atoms to form distorted OLa5Mg octahedra that share corners with five equivalent O(1)La5Mg octahedra, corners with twelve equivalent O(2)La4MgNi octahedra, edges with two equivalent O(1)La5Mg octahedra, edges with six equivalent O(3)La5Ni octahedra, and faces with four equivalent O(2)La4MgNi octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second O site, O(2) is bonded to one Mg(1), two equivalent La(1), two equivalent La(2), and one Ni(1) atom to form distorted OLa4MgNi octahedra that share corners with two equivalent O(2)La4MgNi octahedra, corners with six equivalent O(1)La5Mg octahedra, corners with six equivalent O(3)La5Ni octahedra, edges with two equivalent O(2)La4MgNi octahedra, faces with two equivalent O(1)La5Mg octahedra, faces with two equivalent O(3)La5Ni octahedra, and faces with four equivalent O(2)La4MgNi octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the third O site, O(3) is bonded to two equivalent La(1), three equivalent La(2), and one Ni(1) atom to form distorted OLa5Ni octahedra that share corners with five equivalent O(3)La5Ni octahedra, corners with twelve equivalent O(2)La4MgNi octahedra, edges with two equivalent O(3)La5Ni octahedra, edges with six equivalent O(1)La5Mg octahedra, and faces with four equivalent O(2)La4MgNi octahedra. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4MgNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.536
_cell_length_b   6.851
_cell_length_c   6.851
_cell_angle_alpha   47.705
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.195
_cell_formula_units_Z   1
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  0.000  0.137  0.137  1.0
  La  La1  1  0.000  0.863  0.863  1.0
  La  La2  1  0.500  0.363  0.363  1.0
  La  La3  1  0.500  0.637  0.637  1.0
  Mg  Mg4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.000  0.321  0.321  1.0
  O  O7  1  0.000  0.679  0.679  1.0
  O  O8  1  0.249  0.251  0.749  1.0
  O  O9  1  0.249  0.749  0.251  1.0
  O  O10  1  0.500  0.821  0.821  1.0
  O  O11  1  0.500  0.179  0.179  1.0
  O  O12  1  0.751  0.749  0.251  1.0
  O  O13  1  0.751  0.251  0.749  1.0
[/CIF]
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The material described by MgLa4NiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(1), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent La(2), and three equivalent La(1) atoms to form distorted OLa5Mg octahedra that share corners with five equivalent O(1)La5Mg octahedra, corners with twelve equivalent O(2)La4MgNi octahedra, edges with two equivalent O(1)La5Mg octahedra, edges with six equivalent O(3)La5Ni octahedra, and faces with four equivalent O(2)La4MgNi octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second O site, O(2) is bonded to one Mg(1), two equivalent La(1), two equivalent La(2), and one Ni(1) atom to form distorted OLa4MgNi octahedra that share corners with two equivalent O(2)La4MgNi octahedra, corners with six equivalent O(1)La5Mg octahedra, corners with six equivalent O(3)La5Ni octahedra, edges with two equivalent O(2)La4MgNi octahedra, faces with two equivalent O(1)La5Mg octahedra, faces with two equivalent O(3)La5Ni octahedra, and faces with four equivalent O(2)La4MgNi octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the third O site, O(3) is bonded to two equivalent La(1), three equivalent La(2), and one Ni(1) atom to form distorted OLa5Ni octahedra that share corners with five equivalent O(3)La5Ni octahedra, corners with twelve equivalent O(2)La4MgNi octahedra, edges with two equivalent O(3)La5Ni octahedra, edges with six equivalent O(1)La5Mg octahedra, and faces with four equivalent O(2)La4MgNi octahedra. The corner-sharing octahedral tilt angles range from 0-50°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4MgNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.536
_cell_length_b   6.851
_cell_length_c   6.851
_cell_angle_alpha   47.705
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.195
_cell_formula_units_Z   1
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  0.000  0.137  0.137  1.0
  La  La1  1  0.000  0.863  0.863  1.0
  La  La2  1  0.500  0.363  0.363  1.0
  La  La3  1  0.500  0.637  0.637  1.0
  Mg  Mg4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.000  0.321  0.321  1.0
  O  O7  1  0.000  0.679  0.679  1.0
  O  O8  1  0.249  0.251  0.749  1.0
  O  O9  1  0.249  0.749  0.251  1.0
  O  O10  1  0.500  0.821  0.821  1.0
  O  O11  1  0.500  0.179  0.179  1.0
  O  O12  1  0.751  0.749  0.251  1.0
  O  O13  1  0.751  0.251  0.749  1.0
[/CIF]
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