The material described by Ba2MgPrNbO6 is Krennerite-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(1), and six equivalent O(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent O(1) atoms. Pr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted PrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Nb(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 Pr(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2PrMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.079
_cell_length_b   7.080
_cell_length_c   7.078
_cell_angle_alpha   50.205
_cell_angle_beta   50.207
_cell_angle_gamma   50.200
_symmetry_Int_Tables_number   1
_cell_volume   192.817
_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  0.217  0.218  0.219  1.0
  Ba  Ba1  1  0.801  0.802  0.802  1.0
  Pr  Pr2  1  0.005  0.005  0.006  1.0
  Mg  Mg3  1  0.629  0.629  0.630  1.0
  Nb  Nb4  1  0.482  0.482  0.483  1.0
  O  O5  1  0.749  0.693  0.256  1.0
  O  O6  1  0.255  0.749  0.695  1.0
  O  O7  1  0.694  0.255  0.750  1.0
  O  O8  1  0.255  0.280  0.758  1.0
  O  O9  1  0.280  0.758  0.255  1.0
  O  O10  1  0.758  0.254  0.281  1.0
[/CIF]
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The material described by Ba2MgPrNbO6 is Krennerite-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(1), and six equivalent O(2) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent O(1) atoms. Pr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted PrO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Nb(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 Pr(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2PrMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.079
_cell_length_b   7.080
_cell_length_c   7.078
_cell_angle_alpha   50.205
_cell_angle_beta   50.207
_cell_angle_gamma   50.200
_symmetry_Int_Tables_number   1
_cell_volume   192.817
_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  0.217  0.218  0.219  1.0
  Ba  Ba1  1  0.801  0.802  0.802  1.0
  Pr  Pr2  1  0.005  0.005  0.006  1.0
  Mg  Mg3  1  0.629  0.629  0.630  1.0
  Nb  Nb4  1  0.482  0.482  0.483  1.0
  O  O5  1  0.749  0.693  0.256  1.0
  O  O6  1  0.255  0.749  0.695  1.0
  O  O7  1  0.694  0.255  0.750  1.0
  O  O8  1  0.255  0.280  0.758  1.0
  O  O9  1  0.280  0.758  0.255  1.0
  O  O10  1  0.758  0.254  0.281  1.0
[/CIF]
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