The material described by Ba2MgYNi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF card [CIF]
data_Ba2YMgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.986
_cell_length_b   3.986
_cell_length_c   13.140
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.785
_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  0.500  0.500  0.144  1.0
  Ba  Ba1  1  0.500  0.500  0.856  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.310  1.0
  Ni  Ni5  1  1.000  0.000  1.000  1.0
  Ni  Ni6  1  0.000  1.000  0.690  1.0
  O  O7  1  0.000  0.500  0.402  1.0
  O  O8  1  0.500  0.000  0.402  1.0
  O  O9  1  0.500  0.000  1.000  1.0
  O  O10  1  0.000  0.000  0.173  1.0
  O  O11  1  0.000  0.500  0.598  1.0
  O  O12  1  0.500  0.000  0.598  1.0
  O  O13  1  1.000  0.000  0.827  1.0
  O  O14  1  0.000  0.500  1.000  1.0
[/CIF]
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The material described by Ba2MgYNi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Mg(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(1) atoms. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted hexagonal planar geometry to two equivalent Mg(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. is represented by the CIF card [CIF]
data_Ba2YMgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.986
_cell_length_b   3.986
_cell_length_c   13.140
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.785
_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  0.500  0.500  0.144  1.0
  Ba  Ba1  1  0.500  0.500  0.856  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.310  1.0
  Ni  Ni5  1  1.000  0.000  1.000  1.0
  Ni  Ni6  1  0.000  1.000  0.690  1.0
  O  O7  1  0.000  0.500  0.402  1.0
  O  O8  1  0.500  0.000  0.402  1.0
  O  O9  1  0.500  0.000  1.000  1.0
  O  O10  1  0.000  0.000  0.173  1.0
  O  O11  1  0.000  0.500  0.598  1.0
  O  O12  1  0.500  0.000  0.598  1.0
  O  O13  1  1.000  0.000  0.827  1.0
  O  O14  1  0.000  0.500  1.000  1.0
[/CIF]
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