The material described by Ba2MgNbVO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one V(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. Nb(1) is bonded in an octahedral geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. V(1) is bonded in a trigonal planar geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Nb(1), and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2MgNbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.616
_cell_length_b   6.090
_cell_length_c   6.114
_cell_angle_alpha   59.868
_cell_angle_beta   62.476
_cell_angle_gamma   61.770
_symmetry_Int_Tables_number   1
_cell_volume   179.361
_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  0.181  0.266  0.276  1.0
  Ba  Ba1  1  0.896  0.703  0.701  1.0
  Mg  Mg2  1  0.262  0.912  0.913  1.0
  Nb  Nb3  1  0.532  0.490  0.489  1.0
  V  V4  1  0.762  0.082  0.078  1.0
  O  O5  1  0.774  0.260  0.255  1.0
  O  O6  1  0.774  0.260  0.711  1.0
  O  O7  1  0.766  0.715  0.259  1.0
  O  O8  1  0.302  0.722  0.718  1.0
  O  O9  1  0.302  0.722  0.258  1.0
  O  O10  1  0.313  0.252  0.717  1.0
[/CIF]
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The material described by Ba2MgNbVO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one V(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mg(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. Nb(1) is bonded in an octahedral geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. V(1) is bonded in a trigonal planar geometry to one Ba(1), one O(2), and two equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Nb(1), and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Nb(1), and one V(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(2), two equivalent Ba(1), one Mg(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2MgNbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.616
_cell_length_b   6.090
_cell_length_c   6.114
_cell_angle_alpha   59.868
_cell_angle_beta   62.476
_cell_angle_gamma   61.770
_symmetry_Int_Tables_number   1
_cell_volume   179.361
_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  0.181  0.266  0.276  1.0
  Ba  Ba1  1  0.896  0.703  0.701  1.0
  Mg  Mg2  1  0.262  0.912  0.913  1.0
  Nb  Nb3  1  0.532  0.490  0.489  1.0
  V  V4  1  0.762  0.082  0.078  1.0
  O  O5  1  0.774  0.260  0.255  1.0
  O  O6  1  0.774  0.260  0.711  1.0
  O  O7  1  0.766  0.715  0.259  1.0
  O  O8  1  0.302  0.722  0.718  1.0
  O  O9  1  0.302  0.722  0.258  1.0
  O  O10  1  0.313  0.252  0.717  1.0
[/CIF]
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