The material structure described by Ba3MgNb2O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2) and nine equivalent O(1) atoms. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Nb(1) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Mg(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3MgNb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.459
_cell_length_b   8.459
_cell_length_c   8.459
_cell_angle_alpha   41.874
_cell_angle_beta   41.874
_cell_angle_gamma   41.874
_symmetry_Int_Tables_number   1
_cell_volume   243.906
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.802  0.802  0.802  1.0
  Ba  Ba2  1  0.198  0.198  0.198  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  0.389  0.389  0.389  1.0
  Nb  Nb5  1  0.611  0.611  0.611  1.0
  O  O6  1  0.285  0.285  0.745  1.0
  O  O7  1  0.745  0.285  0.285  1.0
  O  O8  1  0.285  0.745  0.285  1.0
  O  O9  1  0.715  0.715  0.255  1.0
  O  O10  1  0.255  0.715  0.715  1.0
  O  O11  1  0.715  0.255  0.715  1.0
  O  O12  1  0.308  0.308  0.308  1.0
  O  O13  1  0.692  0.692  0.692  1.0
[/CIF]
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The material structure described by Ba3MgNb2O8 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2) and nine equivalent O(1) atoms. Mg(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. Nb(1) is bonded in a rectangular see-saw-like geometry to one O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(2), one Mg(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3MgNb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.459
_cell_length_b   8.459
_cell_length_c   8.459
_cell_angle_alpha   41.874
_cell_angle_beta   41.874
_cell_angle_gamma   41.874
_symmetry_Int_Tables_number   1
_cell_volume   243.906
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.802  0.802  0.802  1.0
  Ba  Ba2  1  0.198  0.198  0.198  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Nb  Nb4  1  0.389  0.389  0.389  1.0
  Nb  Nb5  1  0.611  0.611  0.611  1.0
  O  O6  1  0.285  0.285  0.745  1.0
  O  O7  1  0.745  0.285  0.285  1.0
  O  O8  1  0.285  0.745  0.285  1.0
  O  O9  1  0.715  0.715  0.255  1.0
  O  O10  1  0.255  0.715  0.715  1.0
  O  O11  1  0.715  0.255  0.715  1.0
  O  O12  1  0.308  0.308  0.308  1.0
  O  O13  1  0.692  0.692  0.692  1.0
[/CIF]
.