The crystal structure described by Ba2MgLuNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LuO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Lu(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Lu(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LuMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.306
_cell_length_b   6.233
_cell_length_c   6.306
_cell_angle_alpha   60.380
_cell_angle_beta   55.896
_cell_angle_gamma   60.380
_symmetry_Int_Tables_number   1
_cell_volume   170.111
_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
  Ba  Ba0  1  0.690  0.810  0.690  1.0
  Ba  Ba1  1  0.310  0.190  0.310  1.0
  Lu  Lu2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.000  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.233  0.735  0.767  1.0
  O  O6  1  0.238  0.762  0.238  1.0
  O  O7  1  0.762  0.238  0.762  1.0
  O  O8  1  0.233  0.265  0.767  1.0
  O  O9  1  0.767  0.265  0.233  1.0
  O  O10  1  0.767  0.735  0.233  1.0
[/CIF]
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The crystal structure described by Ba2MgLuNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), four equivalent O(1), and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1) and four equivalent O(1) atoms. Lu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LuO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Lu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), one Lu(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(1), one Lu(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LuMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.306
_cell_length_b   6.233
_cell_length_c   6.306
_cell_angle_alpha   60.380
_cell_angle_beta   55.896
_cell_angle_gamma   60.380
_symmetry_Int_Tables_number   1
_cell_volume   170.111
_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
  Ba  Ba0  1  0.690  0.810  0.690  1.0
  Ba  Ba1  1  0.310  0.190  0.310  1.0
  Lu  Lu2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.500  0.000  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.233  0.735  0.767  1.0
  O  O6  1  0.238  0.762  0.238  1.0
  O  O7  1  0.762  0.238  0.762  1.0
  O  O8  1  0.233  0.265  0.767  1.0
  O  O9  1  0.767  0.265  0.233  1.0
  O  O10  1  0.767  0.735  0.233  1.0
[/CIF]
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