The crystal structure described by Ba3MgNb2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), one O(2), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to one O(4), one O(5), two equivalent O(2), two equivalent O(3), two equivalent O(6), and four equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra,  an edgeedge with one Zn(1)O5 square pyramid, faces with two equivalent Nb(1)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with two equivalent Zn(1)O5 square pyramids. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one Ba(1), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Nb site, Nb(2) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Zn(1)O5 square pyramids, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. Zn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-17°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), 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(1), two equivalent Ba(2), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nb(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_Ba3MgNb2ZnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   6.246
_cell_length_c   7.423
_cell_angle_alpha   94.930
_cell_angle_beta   90.000
_cell_angle_gamma   118.095
_symmetry_Int_Tables_number   1
_cell_volume   239.458
_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  0.618  0.236  0.386  1.0
  Ba  Ba1  1  0.320  0.641  0.653  1.0
  Ba  Ba2  1  0.053  0.106  0.986  1.0
  Mg  Mg3  1  0.832  0.664  0.170  1.0
  Nb  Nb4  1  0.346  0.692  0.158  1.0
  Nb  Nb5  1  0.660  0.319  0.831  1.0
  Zn  Zn6  1  0.965  0.930  0.538  1.0
  O  O7  1  0.822  0.144  0.679  1.0
  O  O8  1  0.802  0.604  0.658  1.0
  O  O9  1  0.322  0.144  0.679  1.0
  O  O10  1  0.689  0.844  0.318  1.0
  O  O11  1  0.206  0.411  0.302  1.0
  O  O12  1  0.155  0.844  0.318  1.0
  O  O13  1  0.514  0.029  0.006  1.0
  O  O14  1  0.005  0.529  0.993  1.0
  O  O15  1  0.524  0.529  0.993  1.0
[/CIF]
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The crystal structure described by Ba3MgNb2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Mg(1), one O(2), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded to one O(4), one O(5), two equivalent O(2), two equivalent O(3), two equivalent O(6), and four equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra,  an edgeedge with one Zn(1)O5 square pyramid, faces with two equivalent Nb(1)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with two equivalent Zn(1)O5 square pyramids. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms. Mg(1) is bonded in a rectangular see-saw-like geometry to one Ba(1), two equivalent O(3), and two equivalent O(6) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(4), one O(5), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(2)O6 octahedra, corners with two equivalent Zn(1)O5 square pyramids, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Nb site, Nb(2) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Zn(1)O5 square pyramids, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-8°. Zn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted ZnO5 square pyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Nb(2)O6 octahedra,  an edgeedge with one Ba(2)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-17°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), 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(1), two equivalent Ba(2), one Nb(2), and one Zn(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Nb(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Nb(1), and one Nb(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), one Mg(1), one Nb(1), and one Nb(2) atom. is represented by the CIF file [CIF]
data_Ba3MgNb2ZnO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   6.246
_cell_length_c   7.423
_cell_angle_alpha   94.930
_cell_angle_beta   90.000
_cell_angle_gamma   118.095
_symmetry_Int_Tables_number   1
_cell_volume   239.458
_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  0.618  0.236  0.386  1.0
  Ba  Ba1  1  0.320  0.641  0.653  1.0
  Ba  Ba2  1  0.053  0.106  0.986  1.0
  Mg  Mg3  1  0.832  0.664  0.170  1.0
  Nb  Nb4  1  0.346  0.692  0.158  1.0
  Nb  Nb5  1  0.660  0.319  0.831  1.0
  Zn  Zn6  1  0.965  0.930  0.538  1.0
  O  O7  1  0.822  0.144  0.679  1.0
  O  O8  1  0.802  0.604  0.658  1.0
  O  O9  1  0.322  0.144  0.679  1.0
  O  O10  1  0.689  0.844  0.318  1.0
  O  O11  1  0.206  0.411  0.302  1.0
  O  O12  1  0.155  0.844  0.318  1.0
  O  O13  1  0.514  0.029  0.006  1.0
  O  O14  1  0.005  0.529  0.993  1.0
  O  O15  1  0.524  0.529  0.993  1.0
[/CIF]
.