The material described by Ba3MgNb2ZnO9 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to one O(6), two equivalent O(4), two equivalent O(5), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to one O(6), two equivalent O(1), two equivalent O(5), and four equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(6), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. Mg(1) is bonded in a 3-coordinate geometry to one Zn(1), one O(4), and two equivalent O(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Nb site, Nb(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one O(1), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(2), and one Zn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(3), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(3), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. is represented by the CIF file [CIF]
data_Ba3MgNb2ZnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.869
_cell_length_c   9.488
_cell_angle_alpha   88.987
_cell_angle_beta   91.013
_cell_angle_gamma   119.875
_symmetry_Int_Tables_number   1
_cell_volume   283.332
_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  0.673  0.327  0.225  1.0
  Ba  Ba1  1  0.328  0.672  0.737  1.0
  Ba  Ba2  1  0.000  1.000  0.981  1.0
  Mg  Mg3  1  0.008  0.992  0.337  1.0
  Nb  Nb4  1  0.337  0.663  0.125  1.0
  Nb  Nb5  1  0.664  0.336  0.844  1.0
  Zn  Zn6  1  0.992  0.008  0.612  1.0
  O  O7  1  0.828  0.172  0.745  1.0
  O  O8  1  0.828  0.667  0.745  1.0
  O  O9  1  0.333  0.172  0.745  1.0
  O  O10  1  0.670  0.822  0.229  1.0
  O  O11  1  0.178  0.330  0.229  1.0
  O  O12  1  0.178  0.822  0.236  1.0
  O  O13  1  0.499  0.998  0.989  1.0
  O  O14  1  0.002  0.501  0.989  1.0
  O  O15  1  0.500  0.500  0.986  1.0
[/CIF]
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The material described by Ba3MgNb2ZnO9 crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to one O(6), two equivalent O(4), two equivalent O(5), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to one O(6), two equivalent O(1), two equivalent O(5), and four equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded to one O(1), one O(4), two equivalent O(2), two equivalent O(3), two equivalent O(6), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with three equivalent Nb(2)O6 octahedra. Mg(1) is bonded in a 3-coordinate geometry to one Zn(1), one O(4), and two equivalent O(3) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Nb site, Nb(2) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-2°. Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one O(1), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(2), and one Zn(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(3), two equivalent Ba(2), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(3), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(3), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 3-60°. In the sixth O site, O(6) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-60°. is represented by the CIF file [CIF]
data_Ba3MgNb2ZnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.869
_cell_length_b   5.869
_cell_length_c   9.488
_cell_angle_alpha   88.987
_cell_angle_beta   91.013
_cell_angle_gamma   119.875
_symmetry_Int_Tables_number   1
_cell_volume   283.332
_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  0.673  0.327  0.225  1.0
  Ba  Ba1  1  0.328  0.672  0.737  1.0
  Ba  Ba2  1  0.000  1.000  0.981  1.0
  Mg  Mg3  1  0.008  0.992  0.337  1.0
  Nb  Nb4  1  0.337  0.663  0.125  1.0
  Nb  Nb5  1  0.664  0.336  0.844  1.0
  Zn  Zn6  1  0.992  0.008  0.612  1.0
  O  O7  1  0.828  0.172  0.745  1.0
  O  O8  1  0.828  0.667  0.745  1.0
  O  O9  1  0.333  0.172  0.745  1.0
  O  O10  1  0.670  0.822  0.229  1.0
  O  O11  1  0.178  0.330  0.229  1.0
  O  O12  1  0.178  0.822  0.236  1.0
  O  O13  1  0.499  0.998  0.989  1.0
  O  O14  1  0.002  0.501  0.989  1.0
  O  O15  1  0.500  0.500  0.986  1.0
[/CIF]
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