The compound described by Ba2MgWNiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Ni(1)BaMgO3 trigonal bipyramids, and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ni(1), one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one O(3), and two equivalent O(2) atoms. W(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form WO6 octahedra that share corners with three equivalent Ni(1)BaMgO3 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. Ni(1) is bonded to one Ba(2), one Mg(1), one O(4), and two equivalent O(1) atoms to form distorted NiBaMgO3 trigonal bipyramids that share corners with three equivalent W(1)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgNiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.260
_cell_length_b   6.260
_cell_length_c   6.267
_cell_angle_alpha   57.053
_cell_angle_beta   57.053
_cell_angle_gamma   57.004
_symmetry_Int_Tables_number   1
_cell_volume   161.807
_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  0.219  0.219  0.219  1.0
  Ba  Ba1  1  0.757  0.757  0.758  1.0
  Mg  Mg2  1  0.433  0.433  0.434  1.0
  Ni  Ni3  1  0.584  0.584  0.582  1.0
  W  W4  1  0.982  0.982  0.983  1.0
  O  O5  1  0.208  0.757  0.759  1.0
  O  O6  1  0.215  0.747  0.215  1.0
  O  O7  1  0.757  0.208  0.759  1.0
  O  O8  1  0.215  0.215  0.748  1.0
  O  O9  1  0.747  0.215  0.215  1.0
  O  O10  1  0.758  0.758  0.208  1.0
[/CIF]
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The compound described by Ba2MgWNiO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Ni(1)BaMgO3 trigonal bipyramids, and faces with four equivalent W(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Ni(1), one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one O(3), and two equivalent O(2) atoms. W(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form WO6 octahedra that share corners with three equivalent Ni(1)BaMgO3 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. Ni(1) is bonded to one Ba(2), one Mg(1), one O(4), and two equivalent O(1) atoms to form distorted NiBaMgO3 trigonal bipyramids that share corners with three equivalent W(1)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Mg(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one W(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2MgNiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.260
_cell_length_b   6.260
_cell_length_c   6.267
_cell_angle_alpha   57.053
_cell_angle_beta   57.053
_cell_angle_gamma   57.004
_symmetry_Int_Tables_number   1
_cell_volume   161.807
_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  0.219  0.219  0.219  1.0
  Ba  Ba1  1  0.757  0.757  0.758  1.0
  Mg  Mg2  1  0.433  0.433  0.434  1.0
  Ni  Ni3  1  0.584  0.584  0.582  1.0
  W  W4  1  0.982  0.982  0.983  1.0
  O  O5  1  0.208  0.757  0.759  1.0
  O  O6  1  0.215  0.747  0.215  1.0
  O  O7  1  0.757  0.208  0.759  1.0
  O  O8  1  0.215  0.215  0.748  1.0
  O  O9  1  0.747  0.215  0.215  1.0
  O  O10  1  0.758  0.758  0.208  1.0
[/CIF]
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