The material described by Ba2MgPrNbO6 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Nb(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-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(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Pr(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Pr(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Pr(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2PrMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   6.973
_cell_length_c   6.961
_cell_angle_alpha   49.505
_cell_angle_beta   49.588
_cell_angle_gamma   49.577
_symmetry_Int_Tables_number   1
_cell_volume   179.812
_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  0.226  0.227  0.226  1.0
  Ba  Ba1  1  0.688  0.688  0.688  1.0
  Pr  Pr2  1  0.023  0.024  0.024  1.0
  Mg  Mg3  1  0.854  0.858  0.856  1.0
  Nb  Nb4  1  0.503  0.503  0.503  1.0
  O  O5  1  0.786  0.704  0.248  1.0
  O  O6  1  0.247  0.785  0.704  1.0
  O  O7  1  0.704  0.248  0.786  1.0
  O  O8  1  0.167  0.412  0.761  1.0
  O  O9  1  0.415  0.762  0.164  1.0
  O  O10  1  0.762  0.165  0.415  1.0
[/CIF]
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The material described by Ba2MgPrNbO6 is Krennerite-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Pr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Nb(1) is bonded in a distorted octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-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(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Pr(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Pr(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Mg(1), one Pr(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2PrMgNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.958
_cell_length_b   6.973
_cell_length_c   6.961
_cell_angle_alpha   49.505
_cell_angle_beta   49.588
_cell_angle_gamma   49.577
_symmetry_Int_Tables_number   1
_cell_volume   179.812
_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  0.226  0.227  0.226  1.0
  Ba  Ba1  1  0.688  0.688  0.688  1.0
  Pr  Pr2  1  0.023  0.024  0.024  1.0
  Mg  Mg3  1  0.854  0.858  0.856  1.0
  Nb  Nb4  1  0.503  0.503  0.503  1.0
  O  O5  1  0.786  0.704  0.248  1.0
  O  O6  1  0.247  0.785  0.704  1.0
  O  O7  1  0.704  0.248  0.786  1.0
  O  O8  1  0.167  0.412  0.761  1.0
  O  O9  1  0.415  0.762  0.164  1.0
  O  O10  1  0.762  0.165  0.415  1.0
[/CIF]
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